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PUBCHEM-ZINC02945685

 MMsINC code: MMs02964361
Type: Neutral
Formula: C22H18N2O4
SMILES:   O1C(=N\C(=C\c2ccc(OCC)cc2)\C1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C22H18N2O4/c1-3-26-17-11-9-15(10-12-17)13-18-22(25)27-21(23-18)19-14(2)28-24-20(19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3/b18-13+

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Potential Energy
Epot(MMFF94)=116.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -6.78952  SlogP: 4.39322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416671  Sterimol/B1: 2.63464  Sterimol/B2: 4.69731  Sterimol/B3: 5.7292
  Sterimol/B4: 6.77943  Sterimol/L: 18.4106 
 
 Surface and Volume Properties
  Accessible surface: 654.789  Positive charged surface: 358.604  Negative charged surface: 296.185  Volume: 353.625
  Hydrophobic surface: 541.913  Hydrophilic surface: 112.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.