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PUBCHEM-ZINC05191579

 MMsINC code: MMs03222351
Type: Ionized
Formula: C8H20N2+2
SMILES:   [NH3+]CCC1CCC1CC[NH3+]
InChI:   InChI=1/C8H18N2/c9-5-3-7-1-2-8(7)4-6-10/h7-8H,1-6,9-10H2/p+2/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=19.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.65996  SlogP: -0.7234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789082  Sterimol/B1: 2.12051  Sterimol/B2: 2.95853  Sterimol/B3: 3.00377
  Sterimol/B4: 5.29249  Sterimol/L: 12.7711 
 
 Surface and Volume Properties
  Accessible surface: 391.758  Positive charged surface: 272.175  Negative charged surface: 8.17521  Volume: 173.25
  Hydrophobic surface: 229.401  Hydrophilic surface: 162.357
 
 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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MMs03222350
PUBCHEM-ZINC05191579