LigandBoxID:KSH2017-02190779-01

SMILES: COc2ccc(C3(NC(Cn4c(C1CCOCC1)nc5ccc(cc54)F)=O)CCC(CC3)(F)F)cc2

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2017
KL-001-2500-600

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C27H30N3O3F3 501.549 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 0 -0.4561 -9.0750
LOGS LOGP    
-7.742 6.158    
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