LigandBoxID:D08195

NAME:Methadone
SMILES: CCC(C(c1ccccc1)(c2ccccc2)CC(N(C)C)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08195

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H28NO 310.461 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 1 -3.9512 -12.3481
LOGS LOGP    
-4.6618 5.3963    

Links to the same SMILES compounds

LIGANDBOX C07163 D02102 D08121 D08122
CHEMBL CHEMBL1200825 CHEMBL159659 CHEMBL350719 CHEMBL651
ZINC ZINC01530706 ZINC01530707
PUBCHEM 11527240 11570159 11599451 11606846 11628651
11685549 11721053 135036 14184 16051920 18987085
19964057 20055402 20055403 20055404 20056737 20151642
21576695 22266 22267 23351253 23424049 23621482
25234596 27177 36688123 36688124 4095 45039700
46864220 53421087 53421088 53627472 57351301 643985
9808387 9960232


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