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ENAMINE-ZINC02663504

 MMsINC code: MMs01283793
Type: Neutral
Formula: C22H17ClF2N2O2
SMILES:   Clc1ccccc1C(=O)NC(CC(=O)Nc1ccc(F)cc1F)c1ccccc1
InChI:   InChI=1/C22H17ClF2N2O2/c23-17-9-5-4-8-16(17)22(29)27-20(14-6-2-1-3-7-14)13-21(28)26-19-11-10-15(24)12-18(19)25/h1-12,20H,13H2,(H,26,28)(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.839 g/mol  logS: -6.50151  SlogP: 5.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138282  Sterimol/B1: 2.36608  Sterimol/B2: 3.649  Sterimol/B3: 5.0363
  Sterimol/B4: 11.072  Sterimol/L: 15.7031 
 
 Surface and Volume Properties
  Accessible surface: 664.733  Positive charged surface: 321.294  Negative charged surface: 343.439  Volume: 364.25
  Hydrophobic surface: 616.879  Hydrophilic surface: 47.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.