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


ASINEX-ZINC03163283

 MMsINC code: MMs00287516
Type: Neutral
Formula: C10H17N2O+
SMILES:   O=C(C(C)(C)C)C[n+]1ccn(c1)C
InChI:   InChI=1/C10H17N2O/c1-10(2,3)9(13)7-12-6-5-11(4)8-12/h5-6,8H,7H2,1-4H3/q+1

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)=44.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: -0.69675  SlogP: 1.5534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113005  Sterimol/B1: 2.18009  Sterimol/B2: 3.24175  Sterimol/B3: 4.44955
  Sterimol/B4: 4.78155  Sterimol/L: 12.2912 
 
 Surface and Volume Properties
  Accessible surface: 415.905  Positive charged surface: 345.126  Negative charged surface: 70.7793  Volume: 198.5
  Hydrophobic surface: 261.059  Hydrophilic surface: 154.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.