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PUBCHEM-ZINC06519721

 MMsINC code: MMs03778367
Type: Neutral
Formula: C16H34N2O+2
SMILES:   OC(CCC[N+]1(CCCC1)C)CC[N+]1(CCCC1)C
InChI:   InChI=1/C16H34N2O/c1-17(10-3-4-11-17)14-7-8-16(19)9-15-18(2)12-5-6-13-18/h16,19H,3-15H2,1-2H3/q+2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=80.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.461 g/mol  logS: -0.63309  SlogP: 1.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522631  Sterimol/B1: 2.4725  Sterimol/B2: 2.47887  Sterimol/B3: 4.39182
  Sterimol/B4: 5.30739  Sterimol/L: 17.5043 
 
 Surface and Volume Properties
  Accessible surface: 560.658  Positive charged surface: 496.075  Negative charged surface: 64.5823  Volume: 306.5
  Hydrophobic surface: 465.823  Hydrophilic surface: 94.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.