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CHEMBRIDGE-ZINC00427589

MMsINC code: MMs00612532

Type: Neutral
Formula: C18H15Cl2NO
SMILES:   Clc1c(cccc1Cl)C1CC(=O)Nc2c1cc1CCCc1c2
InChI:   InChI=1/C18H15Cl2NO/c19-15-6-2-5-12(18(15)20)13-9-17(22)21-16-8-11-4-1-3-10(11)7-14(13)16/h2,5-8,13H,1,3-4,9H2,(H,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.23 g/mol  logS: -6.12482  SlogP: 4.95614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190585  Sterimol/B1: 2.4517  Sterimol/B2: 5.27483  Sterimol/B3: 5.55256
  Sterimol/B4: 6.08326  Sterimol/L: 13.5204 
 
 Surface and Volume Properties
  Accessible surface: 520.149  Positive charged surface: 261.521  Negative charged surface: 258.628  Volume: 291
  Hydrophobic surface: 458.679  Hydrophilic surface: 61.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.