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PUBCHEM-ZINC05964829

 MMsINC code: MMs03465206
Type: Ionized
Formula: C6H18N2+2
SMILES:   [NH3+]CC(CC)(C[NH3+])C
InChI:   InChI=1/C6H16N2/c1-3-6(2,4-7)5-8/h3-5,7-8H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.224 g/mol  logS: -0.04501  SlogP: -1.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346963  Sterimol/B1: 2.32756  Sterimol/B2: 3.01058  Sterimol/B3: 3.25685
  Sterimol/B4: 6.24685  Sterimol/L: 9.26694 
 
 Surface and Volume Properties
  Accessible surface: 319.351  Positive charged surface: 282.987  Negative charged surface: 36.3639  Volume: 146.375
  Hydrophobic surface: 162.437  Hydrophilic surface: 156.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03465205
PUBCHEM-ZINC05964829