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PUBCHEM-ZINC00065825

 MMsINC code: MMs02631283
Type: Neutral
Formula: C15H15NO
SMILES:   Oc1cc(ccc1\N=C\c1cc(ccc1)C)C
InChI:   InChI=1/C15H15NO/c1-11-4-3-5-13(8-11)10-16-14-7-6-12(2)9-15(14)17/h3-10,17H,1-2H3/b16-10+

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Potential Energy
Epot(MMFF94)=60.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.291 g/mol  logS: -3.89551  SlogP: 3.75964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361987  Sterimol/B1: 2.16987  Sterimol/B2: 2.58088  Sterimol/B3: 3.44122
  Sterimol/B4: 5.64158  Sterimol/L: 15.5492 
 
 Surface and Volume Properties
  Accessible surface: 479.541  Positive charged surface: 294.803  Negative charged surface: 184.738  Volume: 236.375
  Hydrophobic surface: 420.218  Hydrophilic surface: 59.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.