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ENAMINE-ZINC03407254

 MMsINC code: MMs01423569
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.325 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: 0.0443236  Sterimol/B1: 2.3837  Sterimol/B2: 4.06175  Sterimol/B3: 5.27802
  Sterimol/B4: 5.79931  Sterimol/L: 20.4203 
 
 Surface and Volume Properties
  Accessible surface: 659.716  Positive charged surface: 360.328  Negative charged surface: 299.388  Volume: 352.375
  Hydrophobic surface: 476.096  Hydrophilic surface: 183.62
 
 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:


MMs01423568
ENAMINE-ZINC03407254