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PUBCHEM-ZINC06692851

 MMsINC code: MMs03840514
Type: Neutral
Formula: C22H18N2O4
SMILES:   Oc1c(cc(cc1[N+](=O)[O-])Cc1ccccc1)\C=N\c1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H18N2O4/c1-15(25)18-8-5-9-20(13-18)23-14-19-11-17(10-16-6-3-2-4-7-16)12-21(22(19)26)24(27)28/h2-9,11-14,26H,10H2,1H3/b23-14+

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Potential Energy
Epot(MMFF94)=118.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -6.16655  SlogP: 4.84437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375356  Sterimol/B1: 3.5226  Sterimol/B2: 3.77003  Sterimol/B3: 5.10373
  Sterimol/B4: 6.51325  Sterimol/L: 18.9264 
 
 Surface and Volume Properties
  Accessible surface: 646.28  Positive charged surface: 341.836  Negative charged surface: 304.444  Volume: 353.5
  Hydrophobic surface: 486.971  Hydrophilic surface: 159.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.