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OAKWOOD-ZINC04290716

 MMsINC code: MMs02551344
Type: Tautomer
Formula: C10H26N2+2
SMILES:   [NH2+](C(C)(C)C)CC[NH2+]C(CC)C
InChI:   InChI=1/C10H24N2/c1-6-9(2)11-7-8-12-10(3,4)5/h9,11-12H,6-8H2,1-5H3/p+2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=54.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -0.91346  SlogP: -0.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837258  Sterimol/B1: 2.02894  Sterimol/B2: 3.21392  Sterimol/B3: 3.77375
  Sterimol/B4: 5.87817  Sterimol/L: 13.5659 
 
 Surface and Volume Properties
  Accessible surface: 453.4  Positive charged surface: 364.732  Negative charged surface: 88.6679  Volume: 220.625
  Hydrophobic surface: 327.565  Hydrophilic surface: 125.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs02551343
OAKWOOD-ZINC04290716