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CHEMDIV-ZINC04053964

 MMsINC code: MMs00924185
Type: Neutral
Formula: C16H17F3N3+
SMILES:   FC(F)(F)c1ccc([nH+]c1)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C16H16F3N3/c17-16(18,19)13-6-7-15(20-12-13)22-10-8-21(9-11-22)14-4-2-1-3-5-14/h1-7,12H,8-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.327 g/mol  logS: -3.26816  SlogP: 3.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457079  Sterimol/B1: 2.80821  Sterimol/B2: 3.21494  Sterimol/B3: 3.61076
  Sterimol/B4: 3.65911  Sterimol/L: 17.2316 
 
 Surface and Volume Properties
  Accessible surface: 522.383  Positive charged surface: 312.022  Negative charged surface: 210.361  Volume: 278.125
  Hydrophobic surface: 363.04  Hydrophilic surface: 159.343
 
 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


MMs00924186
CHEMDIV-ZINC04053964