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NCID-ZINC01648361

 MMsINC code: MMs02288514
Type: Tautomer
Formula: C8H19N
SMILES:   NCC(C(C)(C)C)(C)C
InChI:   InChI=1/C8H19N/c1-7(2,3)8(4,5)6-9/h6,9H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.247 g/mol  logS: -1.76008  SlogP: 2.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.524269  Sterimol/B1: 2.35214  Sterimol/B2: 2.54559  Sterimol/B3: 4.5977
  Sterimol/B4: 4.82941  Sterimol/L: 9.23546 
 
 Surface and Volume Properties
  Accessible surface: 325.439  Positive charged surface: 230.32  Negative charged surface: 95.1185  Volume: 160.25
  Hydrophobic surface: 186.213  Hydrophilic surface: 139.226
 
 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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Parent related molecule:


MMs02288513
NCID-ZINC01648361