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ALFAAESAR-ZINC01627245

 MMsINC code: MMs00021544
Type: Neutral
Formula: C9H22N+
SMILES:   [N+](CCCCCC)(C)(C)C
InChI:   InChI=1/C9H22N/c1-5-6-7-8-9-10(2,3)4/h5-9H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.282 g/mol  logS: -1.43269  SlogP: 2.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955042  Sterimol/B1: 2.62783  Sterimol/B2: 3.39072  Sterimol/B3: 3.5742
  Sterimol/B4: 3.5744  Sterimol/L: 13.4015 
 
 Surface and Volume Properties
  Accessible surface: 397.078  Positive charged surface: 359.99  Negative charged surface: 37.0879  Volume: 183.75
  Hydrophobic surface: 318.381  Hydrophilic surface: 78.697
 
 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.