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PUBCHEM-ZINC06188860

MMsINC code: MMs03589855

Type: Neutral
Formula: C18H15F6N2+
SMILES:   FC(F)(F)c1ccc(-n2c3c([n+](CCC(F)(F)F)c2C)cccc3)cc1
InChI:   InChI=1/C18H15F6N2/c1-12-25(11-10-17(19,20)21)15-4-2-3-5-16(15)26(12)14-8-6-13(7-9-14)18(22,23)24/h2-9H,10-11H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.6489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.32 g/mol  logS: -5.72567  SlogP: 6.19542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681029  Sterimol/B1: 2.37183  Sterimol/B2: 2.57189  Sterimol/B3: 3.98036
  Sterimol/B4: 8.39965  Sterimol/L: 15.3971 
 
 Surface and Volume Properties
  Accessible surface: 558.739  Positive charged surface: 226.911  Negative charged surface: 331.828  Volume: 307.25
  Hydrophobic surface: 331.709  Hydrophilic surface: 227.03
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.