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CHEMBLOCK-ZINC00128846

MMsINC code: MMs00500799

Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1ccc(NC(=O)C2CC(=O)N(C2)Cc2ccccc2)cc1
InChI:   InChI=1/C18H17ClN2O2/c19-15-6-8-16(9-7-15)20-18(23)14-10-17(22)21(12-14)11-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,20,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -3.94298  SlogP: 3.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940288  Sterimol/B1: 2.61492  Sterimol/B2: 3.03187  Sterimol/B3: 4.86928
  Sterimol/B4: 6.74735  Sterimol/L: 16.5696 
 
 Surface and Volume Properties
  Accessible surface: 575.295  Positive charged surface: 311.789  Negative charged surface: 263.506  Volume: 307.75
  Hydrophobic surface: 495.895  Hydrophilic surface: 79.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.