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CHEMBRIDGE-ZINC00464876

MMsINC code: MMs00624363

Type: Neutral
Formula: C19H21ClN2O
SMILES:   Clc1cc(ccc1C(=O)Nc1ccccc1N1CCCCC1)C
InChI:   InChI=1/C19H21ClN2O/c1-14-9-10-15(16(20)13-14)19(23)21-17-7-3-4-8-18(17)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.843 g/mol  logS: -5.24464  SlogP: 4.89102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070476  Sterimol/B1: 3.44267  Sterimol/B2: 3.9558  Sterimol/B3: 4.224
  Sterimol/B4: 7.72076  Sterimol/L: 14.2221 
 
 Surface and Volume Properties
  Accessible surface: 571.672  Positive charged surface: 348.132  Negative charged surface: 223.54  Volume: 320
  Hydrophobic surface: 540.509  Hydrophilic surface: 31.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.