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ALFAAESAR-ZINC04977317

 MMsINC code: MMs00025182
Type: Tautomer
Formula: C14H34N2+2
SMILES:   [NH2+](CCCCCC[NH2+]CCCC)CCCC
InChI:   InChI=1/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.55029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.44 g/mol  logS: -1.97112  SlogP: 1.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137003  Sterimol/B1: 2.27752  Sterimol/B2: 2.38081  Sterimol/B3: 2.38349
  Sterimol/B4: 3.21673  Sterimol/L: 23.5339 
 
 Surface and Volume Properties
  Accessible surface: 612.543  Positive charged surface: 540.872  Negative charged surface: 71.6716  Volume: 292.125
  Hydrophobic surface: 504.133  Hydrophilic surface: 108.41
 
 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:


MMs00025181
ALFAAESAR-ZINC04977317