LigandBoxID:KSH2016-03557685-01

SMILES: OCC4CCCN4c3ncc(c(n3)NCc2ccc(c(c2)[Cl])OC)C(NCc1ncccn1)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Kishida2016
KS142-4108737

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H26N7O3Cl 483.960 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
7 1 -0.6369 -8.8383
LOGS LOGP    
-5.5890 2.4603    

Links to the same SMILES compounds

LIGANDBOX D03217
CHEMBL CHEMBL1963681
ZINC ZINC11677851 ZINC11677857
PUBCHEM 18762634 49780077 49780078 49780079 49780080
49780081 49780281 49781157 49781158 49781159 49781160
49781372 49781373 49781374 49781375 49783341 9869929


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