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OAKWOOD-ZINC04290715

 MMsINC code: MMs02551342
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-/m1/s1

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Potential Energy
Epot(MMFF94)=54.8733 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: 0.0836961  Sterimol/B1: 2.03015  Sterimol/B2: 3.21122  Sterimol/B3: 3.77183
  Sterimol/B4: 5.87685  Sterimol/L: 13.5654 
 
 Surface and Volume Properties
  Accessible surface: 454.404  Positive charged surface: 363.931  Negative charged surface: 90.4733  Volume: 221
  Hydrophobic surface: 327.678  Hydrophilic surface: 126.726
 
 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:


MMs02551341
OAKWOOD-ZINC04290715