LigandBoxID:D00235

NAME:Atenolol;Tenormin
SMILES: CC(NCC(COc1ccc(CC(=O)N)cc1)O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00235

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C14H23N2O3 267.349 1 5
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -4.0157 -11.4351
LOGS LOGP    
-2.3693 1.6770    

Links to the same SMILES compounds

LIGANDBOX D01471 HTS1610-00115252 HTS1610-00115253 HTS1610-00585044 HTS1610-00585045
KSH2016-00015839 PDB_2TN
CHEMBL CHEMBL1230004 CHEMBL24 CHEMBL343633
ZINC ZINC00014007 ZINC00113415
PUBCHEM 119274 175540 180559 22214108 22294509
22295630 22296174 2249 23642204 3083063 450800
45358921 46780487 53353724 6919134 6926385 9818853


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