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ENAMINE-ZINC02645169

 MMsINC code: MMs01271639
Type: Neutral
Formula: C19H20ClF3N2O2
SMILES:   Clc1ccc(cc1NC(=O)C(NC(COC)C)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C19H20ClF3N2O2/c1-12(11-27-2)24-17(13-6-4-3-5-7-13)18(26)25-16-10-14(19(21,22)23)8-9-15(16)20/h3-10,12,17,24H,11H2,1-2H3,(H,25,26)/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.828 g/mol  logS: -5.3825  SlogP: 5.0701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114302  Sterimol/B1: 2.10181  Sterimol/B2: 3.89975  Sterimol/B3: 6.25288
  Sterimol/B4: 8.34965  Sterimol/L: 15.42 
 
 Surface and Volume Properties
  Accessible surface: 636.673  Positive charged surface: 341.246  Negative charged surface: 295.427  Volume: 350.25
  Hydrophobic surface: 482.203  Hydrophilic surface: 154.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.