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ALFAAESAR-ZINC01691381

 MMsINC code: MMs00021892
Type: Neutral
Formula: C6H16N2
SMILES:   N(CCNCC)CC
InChI:   InChI=1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.84774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.22116  SlogP: 0.2054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441843  Sterimol/B1: 2.48762  Sterimol/B2: 2.52395  Sterimol/B3: 2.72912
  Sterimol/B4: 3.12614  Sterimol/L: 13.305 
 
 Surface and Volume Properties
  Accessible surface: 357.556  Positive charged surface: 301.421  Negative charged surface: 56.1354  Volume: 147.5
  Hydrophobic surface: 273.088  Hydrophilic surface: 84.468
 
 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


MMs00021893
ALFAAESAR-ZINC01691381