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PUBCHEM-ZINC02008002

 MMsINC code: MMs02847387
Type: Neutral
Formula: C13H30N2O2+2
SMILES:   O(C(=O)CC[N+](CC)(CC)C)CC[N+](C)(C)C
InChI:   InChI=1/C13H30N2O2/c1-7-15(6,8-2)10-9-13(16)17-12-11-14(3,4)5/h7-12H2,1-6H3/q+2

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Potential Energy
Epot(MMFF94)=104.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.395 g/mol  logS: -0.07007  SlogP: 1.1123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0826299  Sterimol/B1: 3.29532  Sterimol/B2: 3.65722  Sterimol/B3: 3.78283
  Sterimol/B4: 4.55478  Sterimol/L: 15.9356 
 
 Surface and Volume Properties
  Accessible surface: 507.438  Positive charged surface: 445.563  Negative charged surface: 61.8746  Volume: 275.75
  Hydrophobic surface: 357.707  Hydrophilic surface: 149.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.