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NCID-ZINC01716838

 MMsINC code: MMs02342417
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8232 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: 0.112474  Sterimol/B1: 2.39657  Sterimol/B2: 3.35875  Sterimol/B3: 5.75818
  Sterimol/B4: 6.01624  Sterimol/L: 17.2245 
 
 Surface and Volume Properties
  Accessible surface: 570.242  Positive charged surface: 466.506  Negative charged surface: 103.736  Volume: 293.75
  Hydrophobic surface: 469.608  Hydrophilic surface: 100.634
 
 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:


MMs02342416
NCID-ZINC01716838