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ALFAAESAR-ZINC05224233

 MMsINC code: MMs00025306
Type: Neutral
Formula: C9H16N+
SMILES:   [N+](CC1C=CC=C1)(C)(C)C
InChI:   InChI=1/C9H16N/c1-10(2,3)8-9-6-4-5-7-9/h4-7,9H,8H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -0.27501  SlogP: 1.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20846  Sterimol/B1: 2.21199  Sterimol/B2: 3.17799  Sterimol/B3: 4.05461
  Sterimol/B4: 4.69243  Sterimol/L: 10.5155 
 
 Surface and Volume Properties
  Accessible surface: 339.668  Positive charged surface: 271.193  Negative charged surface: 68.4749  Volume: 162.75
  Hydrophobic surface: 262.252  Hydrophilic surface: 77.416
 
 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.