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COMGENEX-ZINC06669149

 MMsINC code: MMs01177362
Type: Neutral
Formula: C18H17Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1NC(=O)N(Cc1n(ccc1)C)Cc1occc1
InChI:   InChI=1/C18H17Cl2N3O2/c1-22-8-2-4-14(22)11-23(12-15-5-3-9-25-15)18(24)21-17-7-6-13(19)10-16(17)20/h2-10H,11-12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.259 g/mol  logS: -4.5683  SlogP: 6.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148305  Sterimol/B1: 2.61731  Sterimol/B2: 2.6479  Sterimol/B3: 5.80944
  Sterimol/B4: 10.163  Sterimol/L: 15.3104 
 
 Surface and Volume Properties
  Accessible surface: 602.02  Positive charged surface: 284.093  Negative charged surface: 317.927  Volume: 338.25
  Hydrophobic surface: 546.568  Hydrophilic surface: 55.452
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.