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PUBCHEM-ZINC01470629

 MMsINC code: MMs02810671
Type: Neutral
Formula: C13H18N2O
SMILES:   OC(C)c1nc2c(n1C(CC)C)cccc2
InChI:   InChI=1/C13H18N2O/c1-4-9(2)15-12-8-6-5-7-11(12)14-13(15)10(3)16/h5-10,16H,4H2,1-3H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=36.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -2.48483  SlogP: 3.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19277  Sterimol/B1: 2.27112  Sterimol/B2: 2.60619  Sterimol/B3: 4.56293
  Sterimol/B4: 8.01826  Sterimol/L: 11.3956 
 
 Surface and Volume Properties
  Accessible surface: 443.341  Positive charged surface: 275.201  Negative charged surface: 168.141  Volume: 231.5
  Hydrophobic surface: 314.524  Hydrophilic surface: 128.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.