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KEYORGANICS-ZINC04109884

 MMsINC code: MMs02124352
Type: Neutral
Formula: C13H22N2O
SMILES:   O=C(NC1(CCCCC1)C#C)NCCCC
InChI:   InChI=1/C13H22N2O/c1-3-5-11-14-12(16)15-13(4-2)9-7-6-8-10-13/h2H,3,5-11H2,1H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=-7.50034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -3.03832  SlogP: 2.42181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727022  Sterimol/B1: 3.28654  Sterimol/B2: 3.58092  Sterimol/B3: 4.30881
  Sterimol/B4: 4.36826  Sterimol/L: 16.1296 
 
 Surface and Volume Properties
  Accessible surface: 489.072  Positive charged surface: 363.978  Negative charged surface: 125.094  Volume: 244.25
  Hydrophobic surface: 412.705  Hydrophilic surface: 76.367
 
 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.