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CHEMDIV-ZINC00617414

 MMsINC code: MMs00855674
Type: Neutral
Formula: C17H16F3N2+
SMILES:   FC(F)(F)c1[nH+]c2c(n1Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C17H15F3N2/c1-11-7-8-12(2)13(9-11)10-22-15-6-4-3-5-14(15)21-16(22)17(18,19)20/h3-9H,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.323 g/mol  logS: -5.27831  SlogP: 4.71724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125193  Sterimol/B1: 3.1892  Sterimol/B2: 3.91621  Sterimol/B3: 4.8012
  Sterimol/B4: 5.0326  Sterimol/L: 14.8289 
 
 Surface and Volume Properties
  Accessible surface: 497.198  Positive charged surface: 272.741  Negative charged surface: 224.457  Volume: 281.875
  Hydrophobic surface: 382.352  Hydrophilic surface: 114.846
 
 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


MMs00855675
CHEMDIV-ZINC00617414