LigandBoxID:KSH2210-01183004-01

SMILES: C1CCN(C(c3nn4CCCN(C(c4c3)=O)Cc2ccc(cc2)[Cl])=O)CC1

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Kishida2210
KS122-1431036

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H23N4O2Cl 386.883 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 0 -0.2032 -9.3734
mLOGS mLOGD mLOGPA  
-3.945 3.074 -4.582  

Links to the same SMILES compounds

LIGANDBOX HTS2204-05641886
PUBCHEM 50797858

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