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


IBS-ZINC02368606

 MMsINC code: MMs01845338
Type: Neutral
Formula: C25H20N4O2
SMILES:   O(CC#C)c1ccc(cc1)-c1nnc(Nc2ccc(cc2)C(=O)NC)c2c1cccc2
InChI:   InChI=1/C25H20N4O2/c1-3-16-31-20-14-10-17(11-15-20)23-21-6-4-5-7-22(21)24(29-28-23)27-19-12-8-18(9-13-19)25(30)26-2/h1,4-15H,16H2,2H3,(H,26,30)(H,27,29)

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)=149.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -7.43936  SlogP: 4.41201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166903  Sterimol/B1: 2.44651  Sterimol/B2: 2.80489  Sterimol/B3: 3.15731
  Sterimol/B4: 11.0793  Sterimol/L: 21.731 
 
 Surface and Volume Properties
  Accessible surface: 726.295  Positive charged surface: 394.526  Negative charged surface: 318.834  Volume: 393.625
  Hydrophobic surface: 593.366  Hydrophilic surface: 132.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.