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


ASINEX-ZINC05023221

 MMsINC code: MMs00438339
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1ccc(cc1)CC(C[NH3+])c1ccccc1
InChI:   InChI=1/C16H19NO/c1-18-16-9-7-13(8-10-16)11-15(12-17)14-5-3-2-4-6-14/h2-10,15H,11-12,17H2,1H3/p+1/t15-/m0/s1

Download   format file 
Drug Similarity  |  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)=55.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -2.84119  SlogP: 2.26337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105853  Sterimol/B1: 3.50825  Sterimol/B2: 3.62414  Sterimol/B3: 4.07258
  Sterimol/B4: 4.17397  Sterimol/L: 16.565 
 
 Surface and Volume Properties
  Accessible surface: 509.085  Positive charged surface: 365.272  Negative charged surface: 143.813  Volume: 266.75
  Hydrophobic surface: 434.076  Hydrophilic surface: 75.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00438338
ASINEX-ZINC05023221