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PUBCHEM-ZINC02560536

 MMsINC code: MMs02901086
Type: Neutral
Formula: C8H20N2
SMILES:   N(CC(CN(C)C)C)(C)C
InChI:   InChI=1/C8H20N2/c1-8(6-9(2)3)7-10(4)5/h8H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: 0.21014  SlogP: 0.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140156  Sterimol/B1: 2.084  Sterimol/B2: 2.55661  Sterimol/B3: 4.30189
  Sterimol/B4: 4.61662  Sterimol/L: 12.0107 
 
 Surface and Volume Properties
  Accessible surface: 381.448  Positive charged surface: 363.361  Negative charged surface: 18.0868  Volume: 178.875
  Hydrophobic surface: 363.361  Hydrophilic surface: 18.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02901087
PUBCHEM-ZINC02560536