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


OTAVA-ZINC05314381

 MMsINC code: MMs02591950
Type: Neutral
Formula: C22H24N4O5
SMILES:   O(CC)c1ccccc1-c1[nH]nc(c1)C(=O)N\N=C\c1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C22H24N4O5/c1-5-31-18-9-7-6-8-15(18)16-11-17(25-24-16)22(27)26-23-13-14-10-20(29-3)21(30-4)12-19(14)28-2/h6-13H,5H2,1-4H3,(H,24,25)(H,26,27)/b23-13+

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)=154.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.457 g/mol  logS: -5.05102  SlogP: 3.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021006  Sterimol/B1: 2.2822  Sterimol/B2: 2.48868  Sterimol/B3: 4.6749
  Sterimol/B4: 8.39762  Sterimol/L: 21.6611 
 
 Surface and Volume Properties
  Accessible surface: 750.972  Positive charged surface: 558.876  Negative charged surface: 192.096  Volume: 400
  Hydrophobic surface: 577.957  Hydrophilic surface: 173.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.