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NCID-ZINC01627227

 MMsINC code: MMs02273481
Type: Neutral
Formula: C6H16N+
SMILES:   [N+](CCC)(C)(C)C
InChI:   InChI=1/C6H16N/c1-5-6-7(2,3)4/h5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.201 g/mol  logS: 0.11297  SlogP: 1.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301114  Sterimol/B1: 2.93792  Sterimol/B2: 3.30129  Sterimol/B3: 3.57383
  Sterimol/B4: 3.57542  Sterimol/L: 9.55047 
 
 Surface and Volume Properties
  Accessible surface: 301.587  Positive charged surface: 274.849  Negative charged surface: 26.7381  Volume: 133.125
  Hydrophobic surface: 223.122  Hydrophilic surface: 78.465
 
 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.