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NCID-ZINC01682000

 MMsINC code: MMs02315827
Type: Tautomer
Formula: C13H32N2+2
SMILES:   [NH+](CCCCC[NH3+])(CCCC)CCCC
InChI:   InChI=1/C13H30N2/c1-3-5-11-15(12-6-4-2)13-9-7-8-10-14/h3-14H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.413 g/mol  logS: -1.82472  SlogP: 0.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785558  Sterimol/B1: 2.50187  Sterimol/B2: 2.51781  Sterimol/B3: 4.29454
  Sterimol/B4: 10.6752  Sterimol/L: 14.6723 
 
 Surface and Volume Properties
  Accessible surface: 565.02  Positive charged surface: 494.99  Negative charged surface: 70.0293  Volume: 275.25
  Hydrophobic surface: 428.319  Hydrophilic surface: 136.701
 
 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:


MMs02315826
NCID-ZINC01682000