LigandBoxID:KSH2017-03558792-01

SMILES: OCCn4nc(cc4NC(c3cccc(C(N1CCC(NC(c5ncccc5N2CCN(CC2)C)=O)CC1)=O)c3)=O)C

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2017
KL-010-0157-186

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C30H39N8O4 575.694 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 0 -3.3384 -10.5408
LOGS LOGP    
-6.556 3.171    
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