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PUBCHEM-ZINC02529503

 MMsINC code: MMs02894073
Type: Neutral
Formula: C20H18FN2O+
SMILES:   Fc1ccc(cc1)C(=O)C[n+]1ccc(nc1)-c1ccc(cc1C)C
InChI:   InChI=1/C20H18FN2O/c1-14-3-8-18(15(2)11-14)19-9-10-23(13-22-19)12-20(24)16-4-6-17(21)7-5-16/h3-11,13H,12H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=83.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.375 g/mol  logS: -5.89461  SlogP: 3.94134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325038  Sterimol/B1: 2.69344  Sterimol/B2: 3.30463  Sterimol/B3: 4.03643
  Sterimol/B4: 5.32216  Sterimol/L: 19.5557 
 
 Surface and Volume Properties
  Accessible surface: 589.002  Positive charged surface: 346.055  Negative charged surface: 239.119  Volume: 316.375
  Hydrophobic surface: 520.834  Hydrophilic surface: 68.168
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.