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


CHEMDIV-ZINC06806528

 MMsINC code: MMs01033969
Type: Tautomer
Formula: C24H26N4O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)\C=C(\O)/Nc1cc(ccc1)CC)cc3)CCCCC2
InChI:   InChI=1/C24H26N4O3/c1-2-16-7-6-8-17(13-16)25-22(29)15-23(30)26-18-10-11-20-19(14-18)24(31)28-12-5-3-4-9-21(28)27-20/h6-8,10-11,13-15,25,29H,2-5,9,12H2,1H3,(H,26,30)/b22-15+

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)=89.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.73942  SlogP: 4.75877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067014  Sterimol/B1: 2.55836  Sterimol/B2: 3.16576  Sterimol/B3: 4.85091
  Sterimol/B4: 9.73954  Sterimol/L: 17.9232 
 
 Surface and Volume Properties
  Accessible surface: 715.233  Positive charged surface: 479.716  Negative charged surface: 235.517  Volume: 403.875
  Hydrophobic surface: 559.694  Hydrophilic surface: 155.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs01033966
CHEMDIV-ZINC06806528