LigandBoxID:D08443

NAME:Propranolol;Propranolol
SMILES: CC(NCC(COc1cccc2ccccc21)O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08443

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C16H22NO2 260.357 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 1 -3.8790 -11.1578
LOGS LOGP    
-3.2450 3.3853    

Links to the same SMILES compounds

LIGANDBOX C07407 C11193 D00483 D03729 HTS1610-00122045
HTS1610-00122046 HTS1610-00122047 HTS1610-00122048 HTS1610-00129043 HTS1610-00129044 HTS1610-02682710
HTS1610-02682711 KSH2016-00506628 KSH2016-00648682 PDB_SNP
CHEMBL CHEMBL1358662 CHEMBL1671 CHEMBL27 CHEMBL275742 CHEMBL452861
CHEMBL545328
ZINC ZINC00020240 ZINC00056556
PUBCHEM 10412591 11706114 12226545 165193 172393
19853135 20033034 20033053 20217590 21138 22213585
22217364 22295457 22797798 23615940 24189499 24847812
24936054 25137848 25137925 25143737 25143739 25143740
25143880 25144008 25144009 25144011 25144143 25144144
25144145 25144146 25144571 25144575 25144720 25144859
25144900 25144990 25144993 25144996 25145035 25145036
25145037 25145038 25145040 25145041 25145138 25145175
25145176 25145177 25145178 25145179 25145180 25145274
25145276 25145312 25145313 25145319 25145320 25145321
25145411 25145414 25145558 25145708 25145853 3036087
3084469 43834240 44151895 44364161 45040287 450796
4946 49849705 49849706 5102582 53313141 54575062
56607907 56943420 56943449 57781369 57781374 57781377
57781382 57781390 57781391 57781397 57781398 57781403
57781404 57781405 57781407 57781413 57781419 57781420
57781425 57781427 57781437 57781447 57781449 57781456
57781464 57781469 57781471 57781472 57781489 57781490
57781491 57781492 57781499 57781500 57781504 57781507
57781510 62882 6366349 66366 6919168 6921570
91536 9883622


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