LigandBoxID:D02419

NAME:Diphenhydramine salicylate
SMILES: CN(CCOC(c1ccccc1)c2ccccc2)C

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D02419

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H22NO 256.369 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 0 -3.9676 -12.2834
LOGS LOGP    
-4.8046 4.7789    

Links to the same SMILES compounds

LIGANDBOX C06960 C07784 C14015 D00300 D00520
D00669 D03360 D03854 HTS1610-00133847 HTS1610-02682841 KSH2016-00354130
KSH2016-01540119 PDB_2PM
CHEMBL CHEMBL1200406 CHEMBL1201089 CHEMBL1536197 CHEMBL1620 CHEMBL657
ZINC ZINC00020244
PUBCHEM 10255142 10660 11179748 11211478 11284669
11375321 11406372 11570406 11607326 134833 16755660
174697 18363547 191487 192144 19933775 21512399
21759087 22006006 22242643 22561460 23615686 23619158
24098 24847786 24848049 24871259 25157688 3018245
3100 3267139 35726 43833360 441281 44147513
44147514 44152408 44243323 44548637 45358972 45358973
45358974 50986750 54691304 54728493 57414720 64113
6443633 657227 657365 6713929 8980 9852063
9870416 9870501 9887612 9892949 9911255 9937997
9955971 9959271


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