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ASINEX-ZINC02903682

 MMsINC code: MMs00280784
Type: Neutral
Formula: C18H18F3N2+
SMILES:   FC(F)(F)c1ccc(cc1)C[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H17F3N2/c19-18(20,21)15-7-5-13(6-8-15)11-22-10-9-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,22-23H,9-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.35 g/mol  logS: -4.27681  SlogP: 4.07067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289708  Sterimol/B1: 2.5718  Sterimol/B2: 2.91499  Sterimol/B3: 3.37641
  Sterimol/B4: 6.91114  Sterimol/L: 18.268 
 
 Surface and Volume Properties
  Accessible surface: 574.375  Positive charged surface: 308.23  Negative charged surface: 261.67  Volume: 300.125
  Hydrophobic surface: 397.106  Hydrophilic surface: 177.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00280785
ASINEX-ZINC02903682