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PUBCHEM-ZINC05905876

 MMsINC code: MMs03438411
Type: Neutral
Formula: C23H16F3N2O+
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)C[n+]1ccc(nc1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H16F3N2O/c24-23(25,26)20-7-3-6-19(13-20)22(29)14-28-11-10-21(27-15-28)18-9-8-16-4-1-2-5-17(16)12-18/h1-13,15H,14H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.388 g/mol  logS: -7.58622  SlogP: 5.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492601  Sterimol/B1: 3.52817  Sterimol/B2: 3.8274  Sterimol/B3: 4.18387
  Sterimol/B4: 4.88674  Sterimol/L: 20.8466 
 
 Surface and Volume Properties
  Accessible surface: 646.838  Positive charged surface: 303.972  Negative charged surface: 326.259  Volume: 354
  Hydrophobic surface: 463.935  Hydrophilic surface: 182.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.