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PUBCHEM-ZINC03077955

 MMsINC code: MMs02990556
Type: Neutral
Formula: C22H16N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H16N2O2/c25-21-13-12-16-7-2-4-10-18(16)20(21)14-23-24-22(26)19-11-5-8-15-6-1-3-9-17(15)19/h1-14,25H,(H,24,26)/b23-14+

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Potential Energy
Epot(MMFF94)=136.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -6.93196  SlogP: 4.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000959369  Sterimol/B1: 2.11648  Sterimol/B2: 2.36819  Sterimol/B3: 3.72199
  Sterimol/B4: 6.59806  Sterimol/L: 18.4442 
 
 Surface and Volume Properties
  Accessible surface: 593.802  Positive charged surface: 314.325  Negative charged surface: 259.763  Volume: 327.625
  Hydrophobic surface: 499.754  Hydrophilic surface: 94.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.