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PUBCHEM-ZINC02564827

 MMsINC code: MMs02901757
Type: Neutral
Formula: C8H19N
SMILES:   N(C(C)(C)C)CCCC
InChI:   InChI=1/C8H19N/c1-5-6-7-9-8(2,3)4/h9H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.84761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.38331  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129909  Sterimol/B1: 3.23001  Sterimol/B2: 3.24703  Sterimol/B3: 3.55667
  Sterimol/B4: 3.62924  Sterimol/L: 12.0899 
 
 Surface and Volume Properties
  Accessible surface: 366.693  Positive charged surface: 277.19  Negative charged surface: 89.5025  Volume: 167.75
  Hydrophobic surface: 275.872  Hydrophilic surface: 90.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02901758
PUBCHEM-ZINC02564827