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PUBCHEM-ZINC05308478

 MMsINC code: MMs03236325
Type: Neutral
Formula: C11H22N+
SMILES:   [N+]=1(CCCCC=1CCCCC)C
InChI:   InChI=1/C11H22N/c1-3-4-5-8-11-9-6-7-10-12(11)2/h3-10H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -2.07537  SlogP: 2.8339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849336  Sterimol/B1: 2.86678  Sterimol/B2: 3.44466  Sterimol/B3: 3.75446
  Sterimol/B4: 4.41418  Sterimol/L: 13.5559 
 
 Surface and Volume Properties
  Accessible surface: 425.693  Positive charged surface: 359.211  Negative charged surface: 66.4826  Volume: 204.125
  Hydrophobic surface: 399.891  Hydrophilic surface: 25.802
 
 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.