logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ALFAAESAR-ZINC02034506

 MMsINC code: MMs00022430
Type: Tautomer
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-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=6.70678 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: 0.402081  Sterimol/B1: 2.28558  Sterimol/B2: 2.42806  Sterimol/B3: 3.63072
  Sterimol/B4: 4.71968  Sterimol/L: 8.25314 
 
 Surface and Volume Properties
  Accessible surface: 282.809  Positive charged surface: 227.037  Negative charged surface: 55.7718  Volume: 116.5
  Hydrophobic surface: 167.785  Hydrophilic surface: 115.024
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs00022429
ALFAAESAR-ZINC02034506