LigandBoxID:HTS2204-00337739-01

SMILES: C1CCC(CN4CCN6C(c5ccccc5OCCC3CCC(C(O3)CNC(C6C4)=O)NC(C2CCOCC2)=O)=O)CC1

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Namiki2204
NS-000784908-0000

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C33H48N4O6 596.769 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 4 -3.6402 -11.5944
mLOGS mLOGD mLOGPA  
-2.443 1.670 -4.297  

Links to the same SMILES compounds

CHEMBL CHEMBL4925228
PUBCHEM 122165286

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