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PUBCHEM-ZINC05819085

 MMsINC code: MMs03398237
Type: Neutral
Formula: C8H19N
SMILES:   N(CC(CC)CC)(C)C
InChI:   InChI=1/C8H19N/c1-5-8(6-2)7-9(3)4/h8H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.24962  SlogP: 1.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246802  Sterimol/B1: 2.15547  Sterimol/B2: 3.26956  Sterimol/B3: 3.55757
  Sterimol/B4: 6.80336  Sterimol/L: 9.80342 
 
 Surface and Volume Properties
  Accessible surface: 359.286  Positive charged surface: 305.173  Negative charged surface: 54.1125  Volume: 166.5
  Hydrophobic surface: 314.659  Hydrophilic surface: 44.627
 
 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


MMs03398238
PUBCHEM-ZINC05819085