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PUBCHEM-ZINC03733684

 MMsINC code: MMs03062442
Type: Ionized
Formula: C11H24N2+2
SMILES:   [NH2+]1CCC(C)C1C[NH+]1CCCCC1
InChI:   InChI=1/C11H22N2/c1-10-5-6-12-11(10)9-13-7-3-2-4-8-13/h10-12H,2-9H2,1H3/p+2/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=56.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.71489  SlogP: -0.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157918  Sterimol/B1: 2.20639  Sterimol/B2: 3.39734  Sterimol/B3: 3.83563
  Sterimol/B4: 6.09256  Sterimol/L: 12.5094 
 
 Surface and Volume Properties
  Accessible surface: 424.411  Positive charged surface: 376.618  Negative charged surface: 47.7926  Volume: 216.375
  Hydrophobic surface: 350.601  Hydrophilic surface: 73.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03062441
PUBCHEM-ZINC03733684