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


IBS-ZINC05305799

 MMsINC code: MMs01937614
Type: Neutral
Formula: C22H20N4O4
SMILES:   O(C)c1ccc(cc1)C(=O)NC1=N\C(\c2c1cccc2)=C(\C(=O)NCCOC)/C#N
InChI:   InChI=1/C22H20N4O4/c1-29-12-11-24-22(28)18(13-23)19-16-5-3-4-6-17(16)20(25-19)26-21(27)14-7-9-15(30-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,24,28)(H,25,26,27)/b19-18-

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)=116.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -5.22731  SlogP: 1.88268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00899859  Sterimol/B1: 2.43873  Sterimol/B2: 3.40503  Sterimol/B3: 3.58435
  Sterimol/B4: 9.8206  Sterimol/L: 21.0524 
 
 Surface and Volume Properties
  Accessible surface: 707.252  Positive charged surface: 481.048  Negative charged surface: 226.204  Volume: 378.25
  Hydrophobic surface: 553.223  Hydrophilic surface: 154.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.