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CHEMBRIDGE-ZINC00456692

 MMsINC code: MMs00621170
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1cc(C(=O)n2c3cc(C)c(cc3nc2)C)c(OC)cc1
InChI:   InChI=1/C17H15ClN2O2/c1-10-6-14-15(7-11(10)2)20(9-19-14)17(21)13-8-12(18)4-5-16(13)22-3/h4-9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -5.58631  SlogP: 4.00364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105614  Sterimol/B1: 3.31547  Sterimol/B2: 4.47788  Sterimol/B3: 4.58883
  Sterimol/B4: 5.91027  Sterimol/L: 15.1968 
 
 Surface and Volume Properties
  Accessible surface: 540.439  Positive charged surface: 301.811  Negative charged surface: 238.628  Volume: 290.5
  Hydrophobic surface: 481.506  Hydrophilic surface: 58.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.