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FRINTON-ZINC01562159

 MMsINC code: MMs01727843
Type: Neutral
Formula: C8H20N2
SMILES:   N(CCCCCCN)(C)C
InChI:   InChI=1/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.24707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: 0.01313  SlogP: 1.0671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468155  Sterimol/B1: 2.09457  Sterimol/B2: 2.55255  Sterimol/B3: 3.22701
  Sterimol/B4: 4.54692  Sterimol/L: 14.3441 
 
 Surface and Volume Properties
  Accessible surface: 401.374  Positive charged surface: 370.971  Negative charged surface: 30.4032  Volume: 176.5
  Hydrophobic surface: 330.369  Hydrophilic surface: 71.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01727844
FRINTON-ZINC01562159