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ACROSORGANICS-ZINC01532194

 MMsINC code: MMs00009000
Type: Tautomer
Formula: C10H26N2+2
SMILES:   [NH+](CCCCCC[NH+](C)C)(C)C
InChI:   InChI=1/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -0.14462  SlogP: -1.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354771  Sterimol/B1: 2.18395  Sterimol/B2: 2.66949  Sterimol/B3: 3.05708
  Sterimol/B4: 4.93405  Sterimol/L: 15.8705 
 
 Surface and Volume Properties
  Accessible surface: 465.252  Positive charged surface: 453.48  Negative charged surface: 11.7727  Volume: 225.875
  Hydrophobic surface: 350.894  Hydrophilic surface: 114.358
 
 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:


MMs00008999
ACROSORGANICS-ZINC01532194