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PUBCHEM-ZINC05957396

 MMsINC code: MMs03460232
Type: Ionized
Formula: C18H19F3N+
SMILES:   FC(F)(F)c1cc(ccc1)\C(=C/C[NH+](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/p+1/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.351 g/mol  logS: -4.5718  SlogP: 3.41039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253809  Sterimol/B1: 2.10897  Sterimol/B2: 4.22229  Sterimol/B3: 4.22271
  Sterimol/B4: 9.01807  Sterimol/L: 12.9784 
 
 Surface and Volume Properties
  Accessible surface: 540.756  Positive charged surface: 321.525  Negative charged surface: 219.231  Volume: 298.625
  Hydrophobic surface: 390.627  Hydrophilic surface: 150.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03460231
PUBCHEM-ZINC05957396