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ALFAAESAR-ZINC02034504

 MMsINC code: MMs00022427
Type: Neutral
Formula: C5H14N+
SMILES:   [NH3+]C(C(C)C)C
InChI:   InChI=1/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.10201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -0.31547  SlogP: 0.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385193  Sterimol/B1: 2.26977  Sterimol/B2: 2.45733  Sterimol/B3: 3.6191
  Sterimol/B4: 4.49009  Sterimol/L: 8.57053 
 
 Surface and Volume Properties
  Accessible surface: 283.942  Positive charged surface: 229.124  Negative charged surface: 54.8175  Volume: 115.25
  Hydrophobic surface: 174.913  Hydrophilic surface: 109.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00022428
ALFAAESAR-ZINC02034504