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PUBCHEM-ZINC02563359

 MMsINC code: MMs02901619
Type: Neutral
Formula: C5H11N
SMILES:   N(C(C)(C)C)=C
InChI:   InChI=1/C5H11N/c1-5(2,3)6-4/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: -0.40069  SlogP: 1.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.502208  Sterimol/B1: 2.21027  Sterimol/B2: 2.37493  Sterimol/B3: 3.74595
  Sterimol/B4: 4.87431  Sterimol/L: 8.23929 
 
 Surface and Volume Properties
  Accessible surface: 273.017  Positive charged surface: 205.78  Negative charged surface: 67.2374  Volume: 108.5
  Hydrophobic surface: 169.402  Hydrophilic surface: 103.615
 
 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: no related molecules available.