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ACROSORGANICS-ZINC00005003

 MMsINC code: MMs00002731
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1794 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: 0.324699  Sterimol/B1: 2.47944  Sterimol/B2: 2.81041  Sterimol/B3: 3.47506
  Sterimol/B4: 5.33783  Sterimol/L: 8.78654 
 
 Surface and Volume Properties
  Accessible surface: 305.711  Positive charged surface: 279.568  Negative charged surface: 26.143  Volume: 135.625
  Hydrophobic surface: 189.177  Hydrophilic surface: 116.534
 
 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:


MMs00002730
ACROSORGANICS-ZINC00005003