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PUBCHEM-ZINC03704571

 MMsINC code: MMs03050648
Type: Neutral
Formula: C14H18N2O2
SMILES:   o1nc(cc1N)-c1cc(ccc1OC)C(CC)C
InChI:   InChI=1/C14H18N2O2/c1-4-9(2)10-5-6-13(17-3)11(7-10)12-8-14(15)18-16-12/h5-9H,4,15H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=73.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -4.52851  SlogP: 3.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593649  Sterimol/B1: 2.43082  Sterimol/B2: 3.60234  Sterimol/B3: 4.81046
  Sterimol/B4: 6.08668  Sterimol/L: 14.5922 
 
 Surface and Volume Properties
  Accessible surface: 486.656  Positive charged surface: 341.79  Negative charged surface: 144.867  Volume: 248
  Hydrophobic surface: 331.077  Hydrophilic surface: 155.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.