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PUBCHEM-ZINC03070194

 MMsINC code: MMs02989192
Type: Neutral
Formula: C11H20N+
SMILES:   [N+](CCC1C=CCC=C1)(C)(C)C
InChI:   InChI=1/C11H20N/c1-12(2,3)10-9-11-7-5-4-6-8-11/h5-8,11H,4,9-10H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -0.67215  SlogP: 2.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162552  Sterimol/B1: 2.55364  Sterimol/B2: 3.37355  Sterimol/B3: 3.64016
  Sterimol/B4: 5.28744  Sterimol/L: 11.8055 
 
 Surface and Volume Properties
  Accessible surface: 396.699  Positive charged surface: 341.87  Negative charged surface: 54.8281  Volume: 198.875
  Hydrophobic surface: 288.107  Hydrophilic surface: 108.592
 
 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.