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OTAVA-ZINC05014182

 MMsINC code: MMs02587199
Type: Neutral
Formula: C22H15ClN2
SMILES:   Clc1ccc(cc1)-c1cc(nnc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H15ClN2/c23-19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)24-25-22(20)18-9-5-2-6-10-18/h1-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.829 g/mol  logS: -8.07059  SlogP: 6.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035931  Sterimol/B1: 3.04215  Sterimol/B2: 3.25008  Sterimol/B3: 5.5783
  Sterimol/B4: 6.47675  Sterimol/L: 16.0347 
 
 Surface and Volume Properties
  Accessible surface: 580.363  Positive charged surface: 255.632  Negative charged surface: 313.071  Volume: 328.5
  Hydrophobic surface: 540.358  Hydrophilic surface: 40.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.