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


CHEMDIV-ZINC06738687

 MMsINC code: MMs01007000
Type: Neutral
Formula: C22H26N4O4
SMILES:   o1nc(nc1CN1CCN(CC1)c1ccccc1)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H26N4O4/c1-27-18-13-16(14-19(28-2)21(18)29-3)22-23-20(30-24-22)15-25-9-11-26(12-10-25)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3

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)=208.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -5.07691  SlogP: 3.351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098529  Sterimol/B1: 2.1353  Sterimol/B2: 3.05416  Sterimol/B3: 7.20717
  Sterimol/B4: 7.38048  Sterimol/L: 18.8227 
 
 Surface and Volume Properties
  Accessible surface: 715.519  Positive charged surface: 545.441  Negative charged surface: 170.078  Volume: 392.25
  Hydrophobic surface: 629.725  Hydrophilic surface: 85.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01007001
CHEMDIV-ZINC06738687