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PUBCHEM-ZINC02038129

 MMsINC code: MMs02862441
Type: Neutral
Formula: C8H16N+
SMILES:   [N+](CC#CCC)(C)(C)C
InChI:   InChI=1/C8H16N/c1-5-6-7-8-9(2,3)4/h5,8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.223 g/mol  logS: -1.12232  SlogP: 1.10601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133062  Sterimol/B1: 2.7225  Sterimol/B2: 3.53821  Sterimol/B3: 3.57458
  Sterimol/B4: 3.57474  Sterimol/L: 11.8854 
 
 Surface and Volume Properties
  Accessible surface: 359.818  Positive charged surface: 318.093  Negative charged surface: 41.7257  Volume: 159.5
  Hydrophobic surface: 258.782  Hydrophilic surface: 101.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.