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PUBCHEM-ZINC02037813

 MMsINC code: MMs02862201
Type: Neutral
Formula: C8H19N
SMILES:   N(CCCC)(CC)CC
InChI:   InChI=1/C8H19N/c1-4-7-8-9(5-2)6-3/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.12436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.18705  SlogP: 2.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108969  Sterimol/B1: 2.70983  Sterimol/B2: 3.34606  Sterimol/B3: 4.39154
  Sterimol/B4: 4.40549  Sterimol/L: 11.0179 
 
 Surface and Volume Properties
  Accessible surface: 374.557  Positive charged surface: 295.85  Negative charged surface: 78.7071  Volume: 166.625
  Hydrophobic surface: 305.319  Hydrophilic surface: 69.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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


MMs02862202
PUBCHEM-ZINC02037813