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


IBS-ZINC02442634

 MMsINC code: MMs01866035
Type: Neutral
Formula: C22H20N4O3
SMILES:   OC(=O)\C=C\C(=O)N1CCN(CC1)c1nc(c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C22H20N4O3/c27-19(10-11-20(28)29)25-12-14-26(15-13-25)22-23-18-9-5-4-8-17(18)21(24-22)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,28,29)/b11-10+

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)=115.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.77583  SlogP: 2.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485696  Sterimol/B1: 2.53619  Sterimol/B2: 3.65042  Sterimol/B3: 3.92668
  Sterimol/B4: 9.61081  Sterimol/L: 18.5133 
 
 Surface and Volume Properties
  Accessible surface: 663.898  Positive charged surface: 398.813  Negative charged surface: 256.679  Volume: 363.5
  Hydrophobic surface: 483.572  Hydrophilic surface: 180.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01866036
IBS-ZINC02442634