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CHEMBRIDGE-ZINC04856532

 MMsINC code: MMs00803719
Type: Neutral
Formula: C15H14F3N2+
SMILES:   FC(F)(F)c1ccc([nH+]c1)N1CCc2c(C1)cccc2
InChI:   InChI=1/C15H13F3N2/c16-15(17,18)13-5-6-14(19-9-13)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.285 g/mol  logS: -3.34934  SlogP: 3.66007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424416  Sterimol/B1: 2.51837  Sterimol/B2: 3.6981  Sterimol/B3: 3.99095
  Sterimol/B4: 4.34824  Sterimol/L: 15.3524 
 
 Surface and Volume Properties
  Accessible surface: 484.685  Positive charged surface: 267.998  Negative charged surface: 216.687  Volume: 249.125
  Hydrophobic surface: 338.173  Hydrophilic surface: 146.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00803720
CHEMBRIDGE-ZINC04856532