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ALFAAESAR-ZINC01845416

 MMsINC code: MMs00022200
Type: Neutral
Formula: C7H18N+
SMILES:   [N+](CC)(CC)(CC)C
InChI:   InChI=1/C7H18N/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -0.33968  SlogP: 1.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33286  Sterimol/B1: 2.3088  Sterimol/B2: 2.86852  Sterimol/B3: 3.24651
  Sterimol/B4: 6.02642  Sterimol/L: 9.64678 
 
 Surface and Volume Properties
  Accessible surface: 311.137  Positive charged surface: 249.735  Negative charged surface: 61.4017  Volume: 146.25
  Hydrophobic surface: 216.396  Hydrophilic surface: 94.741
 
 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.