LigandBoxID:D05700

NAME:Ranolazine;Ranexa
SMILES: COc3ccccc3OCC(CN1CCN(CC(Nc2c(cccc2C)C)=O)CC1)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D05700

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C24H35N3O4 429.561 2 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 -8.0320 -12.8230
LOGS LOGP    
-3.1232 2.0273    

Links to the same SMILES compounds

LIGANDBOX D05701 HTS1610-00123724 HTS1610-00123725
CHEMBL CHEMBL1357016 CHEMBL1404 CHEMBL1526084 CHEMBL537649
ZINC ZINC21984082 ZINC21984082 ZINC21984082 ZINC21984084 ZINC21984084
ZINC21984084
PUBCHEM 11700894 13560750 18364999 18365000 18365001
23581790 25096092 25156029 25156030 25156318 25156320
25156588 25156589 25156590 25156591 25156862 25156872
25157151 25157153 25159378 25159380 25159649 25159760
25159890 25159896 25160021 25160022 25160160 25160162
25160298 25160301 25160369 25160370 25160371 25160433
25160498 25160499 25160500 25160502 25160565 25160567
25160630 25160631 25160632 25160633 25160693 25160695
25160696 25160697 25160698 25160699 25160759 25160760
25160761 25160762 25160763 25160820 25160823 25160824
25160825 25160826 25160827 25160882 25160883 25160884
25160945 25160946 25160947 25160948 25160949 25161006
25161008 25161009 25161067 25161070 25161071 25161072
25161073 25161074 25161136 25161201 25161203 25161204
25161205 25161206 25161318 25207776 25224475 25224477
25224661 25227266 29920854 29920856 44413637 44814420
45280732 46178295 49765340 49849869 49849870 49849871
51371259 53257316 53257317 53257356 53257460 53257461
53257462 53257463 53257567 53257568 53257569 53257570
53257670 53257925 53257926 53258033 53258034 53258035
53258036 53258042 53258043 53258134 53258135 53258140
53258141 53258754 53258755 56959 58326028 59253434
59864537 59864538 59864539 59864541 59864542 59864543
59864544 59864545 59864546 59864547 59864548 59864551
59864553 59864554 59864556 59864557 59864559 59864560
59864561 59864562 59864563 59864564 59864565 59864566
59864567 59864569 59864570 59864571 59864572 59864573
59864574 6603987 71279


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