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ASINEX-ZINC05001287

 MMsINC code: MMs00430424
Type: Neutral
Formula: C12H13F3N2O
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)N1CCNCC1
InChI:   InChI=1/C12H13F3N2O/c13-12(14,15)10-3-1-9(2-4-10)11(18)17-7-5-16-6-8-17/h1-4,16H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.243 g/mol  logS: -2.39735  SlogP: 2.0623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830871  Sterimol/B1: 2.26553  Sterimol/B2: 3.53255  Sterimol/B3: 4.31055
  Sterimol/B4: 4.61069  Sterimol/L: 13.5248 
 
 Surface and Volume Properties
  Accessible surface: 441.518  Positive charged surface: 247.779  Negative charged surface: 193.739  Volume: 219.375
  Hydrophobic surface: 275.315  Hydrophilic surface: 166.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00430425
ASINEX-ZINC05001287