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PUBCHEM-ZINC05957396

 MMsINC code: MMs03460231
Type: Neutral
Formula: C18H18F3N
SMILES:   FC(F)(F)c1cc(ccc1)\C(=C/CN(C)C)\c1ccccc1
InChI:   InChI=1/C18H18F3N/c1-22(2)12-11-17(14-7-4-3-5-8-14)15-9-6-10-16(13-15)18(19,20)21/h3-11,13H,12H2,1-2H3/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.343 g/mol  logS: -4.59619  SlogP: 4.82749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209533  Sterimol/B1: 2.23054  Sterimol/B2: 2.81748  Sterimol/B3: 5.35169
  Sterimol/B4: 8.30023  Sterimol/L: 12.8314 
 
 Surface and Volume Properties
  Accessible surface: 519.632  Positive charged surface: 290.943  Negative charged surface: 228.689  Volume: 292.5
  Hydrophobic surface: 412.885  Hydrophilic surface: 106.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03460232
PUBCHEM-ZINC05957396