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PUBCHEM-ZINC03704574

 MMsINC code: MMs03050651
Type: Neutral
Formula: C15H20N2O2
SMILES:   o1nc(cc1N)-c1cc(C(CC)C)c(OCC)cc1
InChI:   InChI=1/C15H20N2O2/c1-4-10(3)12-8-11(6-7-14(12)18-5-2)13-9-15(16)19-17-13/h6-10H,4-5,16H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=64.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -4.54227  SlogP: 3.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103899  Sterimol/B1: 2.30403  Sterimol/B2: 3.02295  Sterimol/B3: 6.09939
  Sterimol/B4: 6.93938  Sterimol/L: 14.9752 
 
 Surface and Volume Properties
  Accessible surface: 521.431  Positive charged surface: 351.795  Negative charged surface: 169.636  Volume: 265.125
  Hydrophobic surface: 340.28  Hydrophilic surface: 181.151
 
 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.