LigandBoxID:D01182

NAME:Alprenolol hydrochloride;Regletin
SMILES: C=CCc1ccccc1OCC(CNC(C)C)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01182

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C15H24NO2 250.362 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 1 -3.9768 -11.9632
LOGS LOGP    
-3.3623 3.4588    

Links to the same SMILES compounds

LIGANDBOX D07156 HTS1610-00158967 HTS1610-00158968 HTS1610-00158969 HTS1610-00158970
HTS1610-03576922 HTS1610-03576923 PDB_JTZ
CHEMBL CHEMBL1160734 CHEMBL1256179 CHEMBL1395661 CHEMBL266195
ZINC ZINC00000023 ZINC00086599
PUBCHEM 18328529 203684 203685 204664 204665
21127430 2119 22011641 43834352 46864194 4688620
50920296 50989970 5251933 657318 66368 6918879
6923906 9951320


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