LigandBoxID:D02571

NAME:Sibutramine hydrochloride hydrate;Sibutramine hydrochloride;Sibutramine hydrochloride monohydrate;Meridia
SMILES: CC(CC(C1(c2ccc(cc2)[Cl])CCC1)N(C)C)C

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D02571

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H27NCl 280.863 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
0 1 -3.7320 -12.9170
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.230308008E+01 0.326274782E-01 - 1.3552

Links to the same SMILES compounds

LIGANDBOX 00083155 C07247 D08513
CHEMBL CHEMBL1200765 CHEMBL1419
ZINC ZINC00004759 ZINC00531272
PUBCHEM 10452134 11176916 11532890 11560035 11590526
11591690 11605718 11625284 11646548 11654539 11667820
11683581 11684921 11696196 11697183 11717803 24765910
25174320 25174321 25174322 25174480 25188593 44128414
44129225 44663205 45040397 45114161 45114241 45359110
45359111 45382216 46209420 46843043 46843970 4978638
49873094 49873095 49873096 49873184 49873185 49873186
50899575 50899576 5210 56846321 59612858 59612860
59612861 64764 64765 667542 6919074 6955947
937011 9821971

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