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IFLAB-ZINC00646244

 MMsINC code: MMs01979638
Type: Neutral
Formula: C19H19F3N2O4
SMILES:   FC(F)(F)c1cc(NC(=O)c2cc(OC)c(O)cc2)c(N2CCOCC2)cc1
InChI:   InChI=1/C19H19F3N2O4/c1-27-17-10-12(2-5-16(17)25)18(26)23-14-11-13(19(20,21)22)3-4-15(14)24-6-8-28-9-7-24/h2-5,10-11,25H,6-9H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.365 g/mol  logS: -4.31874  SlogP: 3.82  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745894  Sterimol/B1: 3.11266  Sterimol/B2: 4.28988  Sterimol/B3: 5.42554
  Sterimol/B4: 6.41864  Sterimol/L: 14.576 
 
 Surface and Volume Properties
  Accessible surface: 610.732  Positive charged surface: 378.292  Negative charged surface: 232.44  Volume: 337.375
  Hydrophobic surface: 399.501  Hydrophilic surface: 211.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.