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PUBCHEM-ZINC00265099

 MMsINC code: MMs02647964
Type: Neutral
Formula: C17H16N2O
SMILES:   Oc1cc(ccc1-c1n[nH]c(c1)-c1ccccc1C)C
InChI:   InChI=1/C17H16N2O/c1-11-7-8-14(17(20)9-11)16-10-15(18-19-16)13-6-4-3-5-12(13)2/h3-10,20H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=77.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -5.19717  SlogP: 4.06614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024077  Sterimol/B1: 2.73299  Sterimol/B2: 3.04005  Sterimol/B3: 3.92316
  Sterimol/B4: 5.03059  Sterimol/L: 16.2584 
 
 Surface and Volume Properties
  Accessible surface: 513.745  Positive charged surface: 298.593  Negative charged surface: 215.151  Volume: 266.25
  Hydrophobic surface: 429.012  Hydrophilic surface: 84.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.