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PUBCHEM-ZINC05306055

 MMsINC code: MMs03235818
Type: Neutral
Formula: C8H16N+
SMILES:   [N+]1(CC(=CCC1)C)(C)C
InChI:   InChI=1/C8H16N/c1-8-5-4-6-9(2,3)7-8/h5H,4,6-7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.223 g/mol  logS: 0.08842  SlogP: 1.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284133  Sterimol/B1: 2.64502  Sterimol/B2: 3.28432  Sterimol/B3: 3.46777
  Sterimol/B4: 5.08971  Sterimol/L: 9.60192 
 
 Surface and Volume Properties
  Accessible surface: 323.693  Positive charged surface: 275.289  Negative charged surface: 48.4042  Volume: 149.875
  Hydrophobic surface: 267.36  Hydrophilic surface: 56.333
 
 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.