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


PUBCHEM-ZINC06044224

 MMsINC code: MMs03510657
Type: Neutral
Formula: C15H15IN2O
SMILES:   Ic1cc(C)c(nc1)NC(=O)c1ccc(cc1C)C
InChI:   InChI=1/C15H15IN2O/c1-9-4-5-13(10(2)6-9)15(19)18-14-11(3)7-12(16)8-17-14/h4-8H,1-3H3,(H,17,18,19)

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)=74.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.202 g/mol  logS: -4.50782  SlogP: 3.86376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111677  Sterimol/B1: 2.416  Sterimol/B2: 2.51356  Sterimol/B3: 3.41442
  Sterimol/B4: 5.64616  Sterimol/L: 16.8829 
 
 Surface and Volume Properties
  Accessible surface: 526.515  Positive charged surface: 277.906  Negative charged surface: 248.608  Volume: 279
  Hydrophobic surface: 489.205  Hydrophilic surface: 37.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.