LigandBoxID:D01164

NAME:Aripiprazole;Abilify
SMILES: O=C1CCc4ccc(cc4N1)OCCCCN2CCN(c3cccc(c3[Cl])[Cl])CC2

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01164

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H28N3O2Cl2 449.402 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 0 -4.1151 -10.7832
LOGS LOGP    
-5.2835 3.8498    

Links to the same SMILES compounds

LIGANDBOX C12564 D10516 HTS1610-00123704 KSH2016-00027007
CHEMBL CHEMBL1112
ZINC ZINC01851149 ZINC01851149
PUBCHEM 11377780 11408688 11454446 11489682 11504798
11526980 11527160 11542537 11549028 11576259 11577060
11613947 11621384 11628654 11628853 11648909 11665067
11669779 11693093 11706600 11720026 11720682 11721455
11856252 11856253 11856254 11856255 11856511 16101062
16101063 17818911 23136010 23136011 24743760 24759100
25144693 25144830 25144831 25144832 25144833 25144834
25144962 25144963 25144964 25144965 25144966 25145107
25145108 25145109 25145110 37888405 44186778 46898095
46909560 46917128 49846228 49846229 49846295 54693609
56595062 59242690 59242693 59242695 59718984 59718985
60795 9875507


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