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


IBS-ZINC02221781

 MMsINC code: MMs01807328
Type: Neutral
Formula: C22H18N4O3
SMILES:   O(C)c1cc(ccc1O)C=1c2c(n(nc2C)-c2ccc(cc2)C)NC(=O)C=1C#N
InChI:   InChI=1/C22H18N4O3/c1-12-4-7-15(8-5-12)26-21-19(13(2)25-26)20(16(11-23)22(28)24-21)14-6-9-17(27)18(10-14)29-3/h4-10,27H,1-3H3,(H,24,28)

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)=127.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -5.32055  SlogP: 3.29821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751606  Sterimol/B1: 4.06547  Sterimol/B2: 4.30547  Sterimol/B3: 4.86972
  Sterimol/B4: 5.57437  Sterimol/L: 17.865 
 
 Surface and Volume Properties
  Accessible surface: 641.602  Positive charged surface: 374.886  Negative charged surface: 266.716  Volume: 359.125
  Hydrophobic surface: 455.685  Hydrophilic surface: 185.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.