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ALFAAESAR-ZINC01662574

 MMsINC code: MMs00021639
Type: Tautomer
Formula: C10H26N2+2
SMILES:   [NH+](CCCC)(CCCC)CC[NH3+]
InChI:   InChI=1/C10H24N2/c1-3-5-8-12(10-7-11)9-6-4-2/h3-11H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -1.21941  SlogP: -0.2866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823723  Sterimol/B1: 2.46186  Sterimol/B2: 2.70774  Sterimol/B3: 3.42668
  Sterimol/B4: 6.63152  Sterimol/L: 14.6259 
 
 Surface and Volume Properties
  Accessible surface: 461.121  Positive charged surface: 402.204  Negative charged surface: 58.9173  Volume: 221.625
  Hydrophobic surface: 320.122  Hydrophilic surface: 140.999
 
 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:


MMs00021638
ALFAAESAR-ZINC01662574