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PUBCHEM-ZINC05964833

 MMsINC code: MMs03465212
Type: Neutral
Formula: C6H16N2
SMILES:   NC(CC)(CC)CN
InChI:   InChI=1/C6H16N2/c1-3-6(8,4-2)5-7/h3-5,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: -0.03122  SlogP: 0.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332894  Sterimol/B1: 2.38007  Sterimol/B2: 2.9788  Sterimol/B3: 3.039
  Sterimol/B4: 5.79668  Sterimol/L: 9.42031 
 
 Surface and Volume Properties
  Accessible surface: 307.574  Positive charged surface: 238.009  Negative charged surface: 69.5645  Volume: 139.125
  Hydrophobic surface: 173.515  Hydrophilic surface: 134.059
 
 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


MMs03465213
PUBCHEM-ZINC05964833