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PUBCHEM-ZINC00991682

 MMsINC code: MMs02751423
Type: Neutral
Formula: C22H17N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(cc1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C22H17N3O2/c1-15-6-5-9-19(14-15)23-20(26)16-10-12-18(13-11-16)22-25-24-21(27-22)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=104.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -8.48148  SlogP: 4.96432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00800409  Sterimol/B1: 2.32688  Sterimol/B2: 2.54146  Sterimol/B3: 3.61768
  Sterimol/B4: 7.06749  Sterimol/L: 21.3196 
 
 Surface and Volume Properties
  Accessible surface: 633.674  Positive charged surface: 338.905  Negative charged surface: 294.769  Volume: 342.75
  Hydrophobic surface: 532.192  Hydrophilic surface: 101.482
 
 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.