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PUBCHEM-ZINC06273135

 MMsINC code: MMs03651969
Type: Neutral
Formula: C19H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C(/CCCC)\c1ccccc1
InChI:   InChI=1/C19H20Cl2N2O2/c1-2-3-9-17(14-7-5-4-6-8-14)22-23-19(24)13-25-18-11-10-15(20)12-16(18)21/h4-8,10-12H,2-3,9,13H2,1H3,(H,23,24)/b22-17-

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Potential Energy
Epot(MMFF94)=110.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.287 g/mol  logS: -6.62192  SlogP: 5.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338562  Sterimol/B1: 2.2996  Sterimol/B2: 3.87622  Sterimol/B3: 4.43057
  Sterimol/B4: 7.99555  Sterimol/L: 20.2307 
 
 Surface and Volume Properties
  Accessible surface: 667.827  Positive charged surface: 337.397  Negative charged surface: 330.431  Volume: 351.125
  Hydrophobic surface: 580.833  Hydrophilic surface: 86.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.