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ALFAAESAR-ZINC02146745

 MMsINC code: MMs00022590
Type: Tautomer
Formula: C8H22N2+2
SMILES:   [NH2+](CCC)CC[NH2+]CCC
InChI:   InChI=1/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.278 g/mol  logS: -0.1336  SlogP: -1.0668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324359  Sterimol/B1: 2.38186  Sterimol/B2: 2.38348  Sterimol/B3: 2.46596
  Sterimol/B4: 2.89842  Sterimol/L: 15.9617 
 
 Surface and Volume Properties
  Accessible surface: 424.662  Positive charged surface: 372.809  Negative charged surface: 51.853  Volume: 188.625
  Hydrophobic surface: 316.065  Hydrophilic surface: 108.597
 
 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:


MMs00022589
ALFAAESAR-ZINC02146745