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PUBCHEM-ZINC03199978

 MMsINC code: MMs03007384
Type: Neutral
Formula: C8H20N+
SMILES:   [N+](CCC)(CC)(CC)C
InChI:   InChI=1/C8H20N/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -0.54145  SlogP: 1.8828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226221  Sterimol/B1: 2.83446  Sterimol/B2: 3.49506  Sterimol/B3: 3.79346
  Sterimol/B4: 4.55144  Sterimol/L: 10.7691 
 
 Surface and Volume Properties
  Accessible surface: 340.8  Positive charged surface: 273.133  Negative charged surface: 67.6674  Volume: 165.75
  Hydrophobic surface: 245.863  Hydrophilic surface: 94.937
 
 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.