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OAKWOOD-ZINC04290698

 MMsINC code: MMs02551314
Type: Tautomer
Formula: C10H26N2+2
SMILES:   [NH2+](C(CC)C)CC[NH2+]C(CC)C
InChI:   InChI=1/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3/p+2/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=46.2352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -0.78802  SlogP: -0.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114001  Sterimol/B1: 2.30508  Sterimol/B2: 2.59445  Sterimol/B3: 4.63431
  Sterimol/B4: 5.24283  Sterimol/L: 13.5409 
 
 Surface and Volume Properties
  Accessible surface: 463.489  Positive charged surface: 374.214  Negative charged surface: 89.2743  Volume: 220.75
  Hydrophobic surface: 347.072  Hydrophilic surface: 116.417
 
 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:


MMs02551313
OAKWOOD-ZINC04290698