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PUBCHEM-ZINC04616394

 MMsINC code: MMs03141998
Type: Neutral
Formula: C6H16N2
SMILES:   NC(C(N)(C)C)(C)C
InChI:   InChI=1/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: -0.2821  SlogP: 0.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.583746  Sterimol/B1: 2.37469  Sterimol/B2: 3.18715  Sterimol/B3: 4.07072
  Sterimol/B4: 4.87511  Sterimol/L: 7.89667 
 
 Surface and Volume Properties
  Accessible surface: 301.334  Positive charged surface: 215.66  Negative charged surface: 85.674  Volume: 138.125
  Hydrophobic surface: 148.636  Hydrophilic surface: 152.698
 
 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


MMs03141999
PUBCHEM-ZINC04616394