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NCID-ZINC01640038

 MMsINC code: MMs02282156
Type: Tautomer
Formula: C6H16N+
SMILES:   [NH3+]CC(CCC)C
InChI:   InChI=1/C6H15N/c1-3-4-6(2)5-7/h6H,3-5,7H2,1-2H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.201 g/mol  logS: -1.0187  SlogP: 0.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108024  Sterimol/B1: 2.86203  Sterimol/B2: 2.95323  Sterimol/B3: 2.96301
  Sterimol/B4: 4.08475  Sterimol/L: 10.6592 
 
 Surface and Volume Properties
  Accessible surface: 320.048  Positive charged surface: 273.686  Negative charged surface: 46.3619  Volume: 133.5
  Hydrophobic surface: 207.085  Hydrophilic surface: 112.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02282155
NCID-ZINC01640038