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PUBCHEM-ZINC02560382

 MMsINC code: MMs02901067
Type: Ionized
Formula: C6H18N2+2
SMILES:   [NH3+]CC(CCC[NH3+])C
InChI:   InChI=1/C6H16N2/c1-6(5-8)3-2-4-7/h6H,2-5,7-8H2,1H3/p+2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.224 g/mol  logS: 0.26844  SlogP: -1.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805577  Sterimol/B1: 2.12556  Sterimol/B2: 2.57965  Sterimol/B3: 3.08978
  Sterimol/B4: 4.83977  Sterimol/L: 11.7543 
 
 Surface and Volume Properties
  Accessible surface: 349.325  Positive charged surface: 326.935  Negative charged surface: 22.3908  Volume: 149.125
  Hydrophobic surface: 176.523  Hydrophilic surface: 172.802
 
 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:


MMs02901066
PUBCHEM-ZINC02560382