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ALFAAESAR-ZINC02165173

 MMsINC code: MMs00022674
Type: Neutral
Formula: C6H16N2
SMILES:   N(CCCC)CCN
InChI:   InChI=1/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.692714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: -0.09304  SlogP: 0.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046291  Sterimol/B1: 2.48666  Sterimol/B2: 2.53168  Sterimol/B3: 2.71866
  Sterimol/B4: 3.11906  Sterimol/L: 13.1077 
 
 Surface and Volume Properties
  Accessible surface: 354.918  Positive charged surface: 301.507  Negative charged surface: 53.4116  Volume: 145.125
  Hydrophobic surface: 244.693  Hydrophilic surface: 110.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00022675
ALFAAESAR-ZINC02165173


MMs00022676
ALFAAESAR-ZINC02165173