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


PUBCHEM-ZINC01106589

 MMsINC code: MMs02771415
Type: Neutral
Formula: C16H17IN2O2
SMILES:   Ic1oc(cc1)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H17IN2O2/c1-16(2,3)12-6-4-11(5-7-12)15(20)19-18-10-13-8-9-14(17)21-13/h4-10H,1-3H3,(H,19,20)/b18-10+

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)=91.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.228 g/mol  logS: -6.61208  SlogP: 3.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023057  Sterimol/B1: 2.375  Sterimol/B2: 4.17165  Sterimol/B3: 4.39986
  Sterimol/B4: 4.87424  Sterimol/L: 18.9877 
 
 Surface and Volume Properties
  Accessible surface: 591.187  Positive charged surface: 289.576  Negative charged surface: 301.611  Volume: 307.125
  Hydrophobic surface: 450.13  Hydrophilic surface: 141.057
 
 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.