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PUBCHEM-ZINC05821317

 MMsINC code: MMs03400360
Type: Neutral
Formula: C8H18N2
SMILES:   N(CCCC)C\C=C\CN
InChI:   InChI=1/C8H18N2/c1-2-3-7-10-8-5-4-6-9/h4-5,10H,2-3,6-9H2,1H3/b5-4+

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Potential Energy
Epot(MMFF94)=-8.05447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.59886  SlogP: 0.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478887  Sterimol/B1: 2.46078  Sterimol/B2: 2.91498  Sterimol/B3: 2.98252
  Sterimol/B4: 4.38523  Sterimol/L: 14.5719 
 
 Surface and Volume Properties
  Accessible surface: 408.282  Positive charged surface: 335.723  Negative charged surface: 72.559  Volume: 174.375
  Hydrophobic surface: 260.058  Hydrophilic surface: 148.224
 
 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


MMs03400361
PUBCHEM-ZINC05821317