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PUBCHEM-ZINC02037659

 MMsINC code: MMs02862098
Type: Neutral
Formula: C8H20N2
SMILES:   N(N)C(CCCCCC)C
InChI:   InChI=1/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -2.1789  SlogP: 1.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527417  Sterimol/B1: 2.74277  Sterimol/B2: 2.87334  Sterimol/B3: 3.62674
  Sterimol/B4: 4.0452  Sterimol/L: 13.4613 
 
 Surface and Volume Properties
  Accessible surface: 402.639  Positive charged surface: 323.903  Negative charged surface: 78.7358  Volume: 177.5
  Hydrophobic surface: 275.57  Hydrophilic surface: 127.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.