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


SIAL-ZINC00644705

 MMsINC code: MMs03913665
Type: Neutral
Formula: C24H18N8O2
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(c1)-c1nc(nc(c1)-c1ccc(OC)cc1)NC#N)NC#
N
InChI:   InChI=1/C24H18N8O2/c1-33-17-7-3-15(4-8-17)19-11-21(31-23(29-19)27-13-25)22-12-20(30-24(32-22)28-14-26)16-5-9-18(34-2)10-6-16/h3-12H,1-2H3,(H,27,29,31)(H,28,30,32)

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)=37.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.462 g/mol  logS: -8.10876  SlogP: 4.07077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00215983  Sterimol/B1: 2.37615  Sterimol/B2: 2.37703  Sterimol/B3: 5.36463
  Sterimol/B4: 7.81182  Sterimol/L: 22.5234 
 
 Surface and Volume Properties
  Accessible surface: 750.571  Positive charged surface: 467.832  Negative charged surface: 271.648  Volume: 417.75
  Hydrophobic surface: 448.551  Hydrophilic surface: 302.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.