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KEYORGANICS-ZINC04108995

 MMsINC code: MMs02124347
Type: Neutral
Formula: C12H20N2O
SMILES:   O=C(NC1(CCCCC1)C#C)NC(C)C
InChI:   InChI=1/C12H20N2O/c1-4-12(8-6-5-7-9-12)14-11(15)13-10(2)3/h1,10H,5-9H2,2-3H3,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=-3.74638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -2.64854  SlogP: 2.03011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11476  Sterimol/B1: 3.79541  Sterimol/B2: 3.9367  Sterimol/B3: 3.97477
  Sterimol/B4: 4.8942  Sterimol/L: 13.5072 
 
 Surface and Volume Properties
  Accessible surface: 450.399  Positive charged surface: 318.054  Negative charged surface: 132.345  Volume: 226.25
  Hydrophobic surface: 358.611  Hydrophilic surface: 91.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.