LigandBoxID:D02621

NAME:Fluanisone
SMILES: COc3ccccc3N1CCN(CC1)CCCC(c2ccc(cc2)F)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D02621

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H26N2O2F 357.449 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 0 -3.8040 -11.8400
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.274409008E+01 0.596418865E-01 - 0.9091

Links to the same SMILES compounds

LIGANDBOX 01329054
CHEMBL CHEMBL58792
ZINC ZINC04213325 ZINC04213325
PUBCHEM 15139 171220 28346 40479661 450928
56842130

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