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


IBS-ZINC04747163

 MMsINC code: MMs01891663
Type: Neutral
Formula: C24H20N4O3
SMILES:   O(C(=O)c1ccccc1NC(=O)\C(=C\c1c2c(n(c1)CCC#N)cccc2)\C#N)CC
InChI:   InChI=1/C24H20N4O3/c1-2-31-24(30)20-9-3-5-10-21(20)27-23(29)17(15-26)14-18-16-28(13-7-12-25)22-11-6-4-8-19(18)22/h3-6,8-11,14,16H,2,7,13H2,1H3,(H,27,29)/b17-14-

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)=97.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -5.39979  SlogP: 4.54377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11986  Sterimol/B1: 2.59973  Sterimol/B2: 6.47238  Sterimol/B3: 6.6782
  Sterimol/B4: 7.17855  Sterimol/L: 18.2405 
 
 Surface and Volume Properties
  Accessible surface: 706.92  Positive charged surface: 418.07  Negative charged surface: 284.472  Volume: 397.5
  Hydrophobic surface: 491.249  Hydrophilic surface: 215.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.