LigandBoxID:D10133

SMILES: CCN(C(C2(c1ccccc1)CC2CN)=O)CC

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D10133

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C15H23N2O 247.362 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 2 -3.6699 -12.6389
LOGS LOGP    
-3.2633 3.4708    

Links to the same SMILES compounds

LIGANDBOX D01107 D08222 D10072 HTS1306-04370174
CHEMBL CHEMBL1190407 CHEMBL1237129 CHEMBL252923 CHEMBL259209 CHEMBL471001
CHEMBL540814 CHEMBL99946
ZINC ZINC00000506 ZINC00014037 ZINC01846944 ZINC05649654
PUBCHEM 11622909 11630149 13208114 13208115 13208116
163701 23729143 25173688 25173689 25173766 25173767
25173768 25173769 25173770 25191021 25217074 25217075
25217076 25217186 25217187 25271697 25271977 3033806
37888293 44339321 45039935 45102782 45114208 45137840
45137841 45137842 45137843 45264840 5282397 53461712
55480 55481 57325392 57331260 57614729 58550489
59946 65833 6917778 6917779 9955437


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