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PUBCHEM-ZINC03704639

 MMsINC code: MMs03050676
Type: Neutral
Formula: C14H18N2O2
SMILES:   o1nc(cc1N)-c1cc(ccc1OCC)C(C)C
InChI:   InChI=1/C14H18N2O2/c1-4-17-13-6-5-10(9(2)3)7-11(13)12-8-14(15)18-16-12/h5-9H,4,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=69.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -4.3405  SlogP: 3.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066752  Sterimol/B1: 2.57318  Sterimol/B2: 3.62338  Sterimol/B3: 3.62442
  Sterimol/B4: 9.7655  Sterimol/L: 12.3541 
 
 Surface and Volume Properties
  Accessible surface: 496.138  Positive charged surface: 341.999  Negative charged surface: 154.139  Volume: 250.875
  Hydrophobic surface: 326.234  Hydrophilic surface: 169.904
 
 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.