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PUBCHEM-ZINC05761521

 MMsINC code: MMs03374811
Type: Neutral
Formula: C6H14N-
SMILES:   [N-](C(C)C)C(C)C
InChI:   InChI=1/C6H14N/c1-5(2)7-6(3)4/h5-6H,1-4H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.185 g/mol  logS: -0.69071  SlogP: 2.1769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258504  Sterimol/B1: 2.19736  Sterimol/B2: 2.30946  Sterimol/B3: 3.84838
  Sterimol/B4: 4.42539  Sterimol/L: 9.45497 
 
 Surface and Volume Properties
  Accessible surface: 312.213  Positive charged surface: 220.089  Negative charged surface: 92.124  Volume: 128.875
  Hydrophobic surface: 220.899  Hydrophilic surface: 91.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 0
  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.