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NCID-ZINC01627226

 MMsINC code: MMs02273480
Type: Neutral
Formula: C6H16N+
SMILES:   [N+](CC)(CC)(C)C
InChI:   InChI=1/C6H16N/c1-5-7(3,4)6-2/h5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.201 g/mol  logS: -0.01247  SlogP: 1.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324491  Sterimol/B1: 2.93107  Sterimol/B2: 3.00079  Sterimol/B3: 3.57414
  Sterimol/B4: 3.57429  Sterimol/L: 9.64715 
 
 Surface and Volume Properties
  Accessible surface: 291.615  Positive charged surface: 249.167  Negative charged surface: 42.4486  Volume: 128.375
  Hydrophobic surface: 206.919  Hydrophilic surface: 84.696
 
 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.