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CHEMBRIDGE-ZINC02835671

MMsINC code: MMs00722707

Type: Neutral
Formula: C17H17ClN2O2
SMILES:   Clc1ccccc1CNC(=O)C(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C17H17ClN2O2/c1-11-7-12(2)9-14(8-11)20-17(22)16(21)19-10-13-5-3-4-6-15(13)18/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.788 g/mol  logS: -5.20957  SlogP: 3.47814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381339  Sterimol/B1: 2.50914  Sterimol/B2: 3.10157  Sterimol/B3: 4.77088
  Sterimol/B4: 6.42469  Sterimol/L: 17.339 
 
 Surface and Volume Properties
  Accessible surface: 575.294  Positive charged surface: 312.551  Negative charged surface: 262.743  Volume: 299.5
  Hydrophobic surface: 479.602  Hydrophilic surface: 95.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.