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NCID-ZINC01716836

 MMsINC code: MMs02342413
Type: Tautomer
Formula: C14H34N2+2
SMILES:   [NH2+]([NH2+]C(CCCCC)C)C(CCCCC)C
InChI:   InChI=1/C14H34N2/c1-5-7-9-11-13(3)15-16-14(4)12-10-8-6-2/h13-14H,5-12,15-16H2,1-4H3/q+2/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.44 g/mol  logS: -3.62812  SlogP: 1.9658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439835  Sterimol/B1: 2.82035  Sterimol/B2: 3.32987  Sterimol/B3: 4.6366
  Sterimol/B4: 5.64578  Sterimol/L: 17.9968 
 
 Surface and Volume Properties
  Accessible surface: 565.661  Positive charged surface: 455.197  Negative charged surface: 110.464  Volume: 290.25
  Hydrophobic surface: 462.435  Hydrophilic surface: 103.226
 
 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:


MMs02342412
NCID-ZINC01716836