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PUBCHEM-ZINC02000688

 MMsINC code: MMs02842974
Type: Neutral
Formula: C8H19N
SMILES:   N(C(CCC(C)C)C)C
InChI:   InChI=1/C8H19N/c1-7(2)5-6-8(3)9-4/h7-9H,5-6H2,1-4H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.75933  SlogP: 2.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139068  Sterimol/B1: 2.18421  Sterimol/B2: 2.96881  Sterimol/B3: 4.24993
  Sterimol/B4: 4.43683  Sterimol/L: 11.0747 
 
 Surface and Volume Properties
  Accessible surface: 365.235  Positive charged surface: 292.771  Negative charged surface: 72.4639  Volume: 166.25
  Hydrophobic surface: 289.38  Hydrophilic surface: 75.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02842975
PUBCHEM-ZINC02000688