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ENAMINE-ZINC03407257

 MMsINC code: MMs01423572
Type: Tautomer
Formula: C20H21F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)C(OCC(=O)NCC(N(C)C)c1ccccc1)=O
InChI:   InChI=1/C20H21F3N2O3/c1-25(2)17(14-6-4-3-5-7-14)12-24-18(26)13-28-19(27)15-8-10-16(11-9-15)20(21,22)23/h3-11,17H,12-13H2,1-2H3,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.393 g/mol  logS: -4.66152  SlogP: 3.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346991  Sterimol/B1: 2.27036  Sterimol/B2: 3.82387  Sterimol/B3: 5.27132
  Sterimol/B4: 5.52756  Sterimol/L: 20.3114 
 
 Surface and Volume Properties
  Accessible surface: 667.539  Positive charged surface: 377.477  Negative charged surface: 290.062  Volume: 353.875
  Hydrophobic surface: 477.952  Hydrophilic surface: 189.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01423571
ENAMINE-ZINC03407257