LigandBoxID:KSH2016-02821657-01

SMILES: c1cncc(CNc3cccc(C(N2CCN4CCNC(C4C2)=O)=O)c3C)c1

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Kishida2016
KS131-3115752

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H26N5O2 380.472 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 2 -4.3434 -10.5584
LOGS LOGP    
-2.5340 1.6535    

Links to the same SMILES compounds

ZINC ZINC65410683 ZINC65410685
PUBCHEM 50967349

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