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ALFAAESAR-ZINC02031652

 MMsINC code: MMs00022412
Type: Neutral
Formula: C5H13N
SMILES:   N(CC(C)C)C
InChI:   InChI=1/C5H13N/c1-5(2)4-6-3/h5-6H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.71571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.08823  SlogP: 0.8618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147327  Sterimol/B1: 2.47243  Sterimol/B2: 2.72523  Sterimol/B3: 2.99156
  Sterimol/B4: 4.54554  Sterimol/L: 9.53506 
 
 Surface and Volume Properties
  Accessible surface: 287.958  Positive charged surface: 244.879  Negative charged surface: 43.0787  Volume: 113.625
  Hydrophobic surface: 227.046  Hydrophilic surface: 60.912
 
 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


MMs00022413
ALFAAESAR-ZINC02031652