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PUBCHEM-ZINC03704583

 MMsINC code: MMs03050655
Type: Neutral
Formula: C14H18N2O2
SMILES:   o1nc(cc1N)-c1cc(C(C)C)c(OCC)cc1
InChI:   InChI=1/C14H18N2O2/c1-4-17-13-6-5-10(7-11(13)9(2)3)12-8-14(15)18-16-12/h5-9H,4,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=63.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -4.02705  SlogP: 3.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054338  Sterimol/B1: 2.51211  Sterimol/B2: 3.60887  Sterimol/B3: 3.63895
  Sterimol/B4: 7.20365  Sterimol/L: 15.0649 
 
 Surface and Volume Properties
  Accessible surface: 502.72  Positive charged surface: 336.148  Negative charged surface: 166.571  Volume: 250.5
  Hydrophobic surface: 323.248  Hydrophilic surface: 179.472
 
 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.