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PUBCHEM-ZINC03070192

 MMsINC code: MMs02989191
Type: Neutral
Formula: C13H20N+
SMILES:   [N+](C\C=C\C=C1C=CCC=C1)(C)(C)C
InChI:   InChI=1/C13H20N/c1-14(2,3)12-8-7-11-13-9-5-4-6-10-13/h5-11H,4,12H2,1-3H3/q+1/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.04858  SlogP: 2.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545779  Sterimol/B1: 2.60465  Sterimol/B2: 3.21133  Sterimol/B3: 3.79148
  Sterimol/B4: 5.28328  Sterimol/L: 14.1629 
 
 Surface and Volume Properties
  Accessible surface: 451.038  Positive charged surface: 351.625  Negative charged surface: 95.1089  Volume: 227
  Hydrophobic surface: 349.31  Hydrophilic surface: 101.728
 
 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.