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ACROSORGANICS-ZINC00014709

 MMsINC code: MMs00002773
Type: Tautomer
Formula: C6H16N2+2
SMILES:   [NH3+]C1CCCCC1[NH3+]
InChI:   InChI=1/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/p+2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.1196  SlogP: -1.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207042  Sterimol/B1: 2.57595  Sterimol/B2: 3.20512  Sterimol/B3: 3.23932
  Sterimol/B4: 4.62908  Sterimol/L: 8.29067 
 
 Surface and Volume Properties
  Accessible surface: 309.515  Positive charged surface: 286.543  Negative charged surface: 22.9726  Volume: 136.25
  Hydrophobic surface: 184.418  Hydrophilic surface: 125.097
 
 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:


MMs00002772
ACROSORGANICS-ZINC00014709