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PUBCHEM-ZINC02034190

 MMsINC code: MMs02860515
Type: Neutral
Formula: C8H18N+
SMILES:   [N+](CCCC=C)(C)(C)C
InChI:   InChI=1/C8H18N/c1-5-6-7-8-9(2,3)4/h5H,1,6-8H2,2-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -0.56487  SlogP: 1.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161016  Sterimol/B1: 2.04604  Sterimol/B2: 2.92292  Sterimol/B3: 3.79422
  Sterimol/B4: 4.70724  Sterimol/L: 11.7916 
 
 Surface and Volume Properties
  Accessible surface: 359.587  Positive charged surface: 299.674  Negative charged surface: 59.9131  Volume: 163.5
  Hydrophobic surface: 251.103  Hydrophilic surface: 108.484
 
 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.