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PUBCHEM-ZINC03124675

 MMsINC code: MMs02997507
Type: Neutral
Formula: C10H22N+
SMILES:   [N+]1(CCCCC1)(CCCC)C
InChI:   InChI=1/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -1.1564  SlogP: 2.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140252  Sterimol/B1: 3.17058  Sterimol/B2: 3.359  Sterimol/B3: 3.50483
  Sterimol/B4: 4.28254  Sterimol/L: 12.4385 
 
 Surface and Volume Properties
  Accessible surface: 381.941  Positive charged surface: 325.509  Negative charged surface: 56.432  Volume: 189.5
  Hydrophobic surface: 332.213  Hydrophilic surface: 49.728
 
 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.