LigandBoxID:D01887

NAME:Bunazosin hydrochloride;Detantol
SMILES: CCCC(N1CCCN(c2nc(c3cc(c(cc3n2)OC)OC)N)CC1)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D01887

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C19H27N5O3 373.457 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -0.3910 -8.2220
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.348003006E+01 0.153938815E+00 + 1.1576

Links to the same SMILES compounds

LIGANDBOX D07550
CHEMBL CHEMBL188185
ZINC ZINC00601249
PUBCHEM 115305 11983365 2472 45108257 51375273
54266987

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