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


PUBCHEM-ZINC02183606

 MMsINC code: MMs02882814
Type: Neutral
Formula: C22H18N4O6
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc(OC)c(O)c(OC)c1)-c1cc2OCOc2cc1
InChI:   InChI=1/C22H18N4O6/c1-28-15-6-11(7-16(29-2)20(15)27)17-12(8-23)21(24)32-22-18(17)19(25-26-22)10-3-4-13-14(5-10)31-9-30-13/h3-7,17,27H,9,24H2,1-2H3,(H,25,26)/t17-/m1/s1

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)=128.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.408 g/mol  logS: -5.12384  SlogP: 2.74638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328715  Sterimol/B1: 3.06119  Sterimol/B2: 4.56293  Sterimol/B3: 6.00267
  Sterimol/B4: 8.64205  Sterimol/L: 14.0876 
 
 Surface and Volume Properties
  Accessible surface: 629.573  Positive charged surface: 429.67  Negative charged surface: 199.902  Volume: 376.75
  Hydrophobic surface: 329.191  Hydrophilic surface: 300.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.