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PUBCHEM-ZINC03070195

 MMsINC code: MMs02989193
Type: Neutral
Formula: C12H16N+
SMILES:   [N+](=C\C=C\C=C1C=CCC=C1)(C)C
InChI:   InChI=1/C12H16N/c1-13(2)11-7-6-10-12-8-4-3-5-9-12/h4-11H,3H2,1-2H3/q+1/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.267 g/mol  logS: -2.27801  SlogP: 2.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155148  Sterimol/B1: 2.51274  Sterimol/B2: 2.60331  Sterimol/B3: 2.78364
  Sterimol/B4: 5.27058  Sterimol/L: 14.4547 
 
 Surface and Volume Properties
  Accessible surface: 430.164  Positive charged surface: 324.387  Negative charged surface: 100.74  Volume: 204.125
  Hydrophobic surface: 381.171  Hydrophilic surface: 48.993
 
 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.