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CHEMBRIDGE-ZINC03893094

 MMsINC code: MMs00756686
Type: Neutral
Formula: C12H16F3N2+
SMILES:   FC(F)(F)c1ccc([nH+]c1)N1CC(CCC1)C
InChI:   InChI=1/C12H15F3N2/c1-9-3-2-6-17(8-9)11-5-4-10(7-16-11)12(13,14)15/h4-5,7,9H,2-3,6,8H2,1H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.268 g/mol  logS: -2.35349  SlogP: 3.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782886  Sterimol/B1: 2.41476  Sterimol/B2: 2.41581  Sterimol/B3: 4.02997
  Sterimol/B4: 6.02185  Sterimol/L: 13.0357 
 
 Surface and Volume Properties
  Accessible surface: 443.632  Positive charged surface: 283.236  Negative charged surface: 160.396  Volume: 221.625
  Hydrophobic surface: 274.475  Hydrophilic surface: 169.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00756687
CHEMBRIDGE-ZINC03893094