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CHEMBRIDGE-ZINC04839589

 MMsINC code: MMs00797242
Type: Neutral
Formula: C20H19FN2O3
SMILES:   Fc1ccc(cc1)-c1[n+]([O-])c(-c2ccc(OCC)cc2)c([n+]([O-])c1C)C
InChI:   InChI=1/C20H19FN2O3/c1-4-26-18-11-7-16(8-12-18)20-14(3)22(24)13(2)19(23(20)25)15-5-9-17(21)10-6-15/h5-12H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.381 g/mol  logS: -5.62489  SlogP: 3.44204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043827  Sterimol/B1: 3.21226  Sterimol/B2: 3.457  Sterimol/B3: 3.81243
  Sterimol/B4: 6.83194  Sterimol/L: 17.8379 
 
 Surface and Volume Properties
  Accessible surface: 600.874  Positive charged surface: 330.95  Negative charged surface: 268.232  Volume: 329.625
  Hydrophobic surface: 525.243  Hydrophilic surface: 75.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.