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ASINEX-ZINC02558599

 MMsINC code: MMs00274783
Type: Tautomer
Formula: C9H22N2+2
SMILES:   [NH2+]1CCCCC1CC[NH+](C)C
InChI:   InChI=1/C9H20N2/c1-11(2)8-6-9-5-3-4-7-10-9/h9-10H,3-8H2,1-2H3/p+2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.16251  SlogP: -1.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724466  Sterimol/B1: 2.7002  Sterimol/B2: 2.85322  Sterimol/B3: 2.9366
  Sterimol/B4: 4.94016  Sterimol/L: 12.6207 
 
 Surface and Volume Properties
  Accessible surface: 401.421  Positive charged surface: 379.328  Negative charged surface: 22.0934  Volume: 191.625
  Hydrophobic surface: 310.368  Hydrophilic surface: 91.053
 
 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:


MMs00274782
ASINEX-ZINC02558599