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PUBCHEM-ZINC05764794

 MMsINC code: MMs03378312
Type: Neutral
Formula: C14H28N2O2+2
SMILES:   O(C(=O)C1[N+]2(CCC(C1)CC2)C)CC[N+](C)(C)C
InChI:   InChI=1/C14H28N2O2/c1-15(2,3)9-10-18-14(17)13-11-12-5-7-16(13,4)8-6-12/h12-13H,5-11H2,1-4H3/q+2/t12-,13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=133.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.39 g/mol  logS: -0.51305  SlogP: 0.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125214  Sterimol/B1: 1.99134  Sterimol/B2: 2.97927  Sterimol/B3: 4.09215
  Sterimol/B4: 6.48741  Sterimol/L: 13.4998 
 
 Surface and Volume Properties
  Accessible surface: 479.683  Positive charged surface: 447.157  Negative charged surface: 32.5255  Volume: 270
  Hydrophobic surface: 390.42  Hydrophilic surface: 89.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.