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NCID-ZINC01594937

 MMsINC code: MMs02249289
Type: Tautomer
Formula: C12H28N2+2
SMILES:   [NH+](CC[NH+]1CCCCCC1)(CC)CC
InChI:   InChI=1/C12H26N2/c1-3-13(4-2)11-12-14-9-7-5-6-8-10-14/h3-12H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -0.94788  SlogP: -0.63  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981695  Sterimol/B1: 2.38056  Sterimol/B2: 3.11983  Sterimol/B3: 3.60197
  Sterimol/B4: 6.00598  Sterimol/L: 13.5397 
 
 Surface and Volume Properties
  Accessible surface: 462.984  Positive charged surface: 396.437  Negative charged surface: 66.5475  Volume: 246.375
  Hydrophobic surface: 379.262  Hydrophilic surface: 83.722
 
 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:


MMs02249288
NCID-ZINC01594937