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PUBCHEM-ZINC05819801

 MMsINC code: MMs03398882
Type: Neutral
Formula: C8H18N2
SMILES:   N(=NCCCC)CCCC
InChI:   InChI=1/C8H18N2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.83923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -1.71836  SlogP: 3.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418624  Sterimol/B1: 2.37488  Sterimol/B2: 2.72502  Sterimol/B3: 3.04122
  Sterimol/B4: 4.87376  Sterimol/L: 14.4895 
 
 Surface and Volume Properties
  Accessible surface: 414.049  Positive charged surface: 326.734  Negative charged surface: 87.3148  Volume: 174.5
  Hydrophobic surface: 347.163  Hydrophilic surface: 66.886
 
 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: no related molecules available.