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ASINEX-ZINC04986945

 MMsINC code: MMs00423564
Type: Neutral
Formula: C20H20F3N3O3
SMILES:   FC(F)(F)c1ccccc1CNC(=O)C1N(CC(O)C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C20H20F3N3O3/c21-20(22,23)16-9-5-4-6-13(16)11-24-18(28)17-10-15(27)12-26(17)19(29)25-14-7-2-1-3-8-14/h1-9,15,17,27H,10-12H2,(H,24,28)(H,25,29)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.392 g/mol  logS: -4.46729  SlogP: 3.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623252  Sterimol/B1: 2.39171  Sterimol/B2: 3.78014  Sterimol/B3: 3.86673
  Sterimol/B4: 8.96705  Sterimol/L: 17.4081 
 
 Surface and Volume Properties
  Accessible surface: 644.272  Positive charged surface: 356.391  Negative charged surface: 287.881  Volume: 354.875
  Hydrophobic surface: 454.802  Hydrophilic surface: 189.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.