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KEYORGANICS-ZINC04038242

 MMsINC code: MMs02117837
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccc(cc1)C)C)CC
InChI:   InChI=1/C15H18N2O2/c1-5-19-15(18)14-11(3)16-17(12(14)4)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=68.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.34843  SlogP: 2.97426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641947  Sterimol/B1: 2.06038  Sterimol/B2: 2.4653  Sterimol/B3: 4.96585
  Sterimol/B4: 6.60484  Sterimol/L: 16.3746 
 
 Surface and Volume Properties
  Accessible surface: 527.753  Positive charged surface: 323.781  Negative charged surface: 203.972  Volume: 264.625
  Hydrophobic surface: 455.752  Hydrophilic surface: 72.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.