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CHEMDIV-ZINC03120961

 MMsINC code: MMs00909930
Type: Ionized
Formula: C14H34N2O2+2
SMILES:   O(CC[NH2+]C(C)(C)C)CCOCC[NH2+]C(C)(C)C
InChI:   InChI=1/C14H32N2O2/c1-13(2,3)15-7-9-17-11-12-18-10-8-16-14(4,5)6/h15-16H,7-12H2,1-6H3/p+2

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Potential Energy
Epot(MMFF94)=53.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.438 g/mol  logS: -1.32418  SlogP: -0.2566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120441  Sterimol/B1: 2.29472  Sterimol/B2: 3.50105  Sterimol/B3: 4.70908
  Sterimol/B4: 6.97315  Sterimol/L: 15.6268 
 
 Surface and Volume Properties
  Accessible surface: 605.598  Positive charged surface: 508.466  Negative charged surface: 97.1314  Volume: 304.125
  Hydrophobic surface: 474.653  Hydrophilic surface: 130.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00909929
CHEMDIV-ZINC03120961