LigandBoxID:D07878

NAME:Doxylamine
SMILES: CN(CCOC(c2ccccn2)(c1ccccc1)C)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D07878

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H23N2O 271.384 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 1 -4.0131 -12.1306
LOGS LOGP    
-2.3845 3.1741    

Links to the same SMILES compounds

LIGANDBOX C19414 D02327 HTS1610-00129526 HTS1610-00129527 HTS1610-02682892
HTS1610-02682893
CHEMBL CHEMBL1004 CHEMBL1200392 CHEMBL1494294 CHEMBL1622549 CHEMBL1907837
ZINC ZINC00000242 ZINC07997952
PUBCHEM 11224 163685 192060 20057099 23617069
25271651 25271652 3028232 3162 31834 3862645
43833352 57414724 57469151 57515142 6604097 6852255
6931311


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