LigandBoxID:D04641

NAME:Istradefylline
SMILES: CCN2C(N(C(C3N(C(NC32)C=Cc1ccc(c(c1)OC)OC)C)=O)CC)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D04641

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H24N4O4 384.436 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -1.1191 -8.7854
LOGS LOGP    
-6.1113 2.7193    

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