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ENAMINE-ZINC03434236

 MMsINC code: MMs01439520
Type: Neutral
Formula: C22H19F3N2O2
SMILES:   Fc1c(F)c(F)ccc1NC(=O)C(Nc1ccc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C22H19F3N2O2/c1-14(22(28)27-19-12-11-18(23)20(24)21(19)25)26-16-7-9-17(10-8-16)29-13-15-5-3-2-4-6-15/h2-12,14,26H,13H2,1H3,(H,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.4 g/mol  logS: -6.2082  SlogP: 5.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350088  Sterimol/B1: 2.1546  Sterimol/B2: 3.01735  Sterimol/B3: 4.44104
  Sterimol/B4: 6.08104  Sterimol/L: 22.7064 
 
 Surface and Volume Properties
  Accessible surface: 671.975  Positive charged surface: 356.22  Negative charged surface: 315.755  Volume: 360.375
  Hydrophobic surface: 595.23  Hydrophilic surface: 76.745
 
 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.