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


CHEMDIV-ZINC07003798

 MMsINC code: MMs01070200
Type: Neutral
Formula: C22H22N4O2
SMILES:   o1cccc1CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C22H22N4O2/c1-4-16-7-9-17(10-8-16)26-21-20(15(3)25-26)19(12-14(2)24-21)22(27)23-13-18-6-5-11-28-18/h5-12H,4,13H2,1-3H3,(H,23,27)

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)=92.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -6.64591  SlogP: 4.38911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034629  Sterimol/B1: 2.9724  Sterimol/B2: 4.57856  Sterimol/B3: 5.42642
  Sterimol/B4: 5.68427  Sterimol/L: 21.0349 
 
 Surface and Volume Properties
  Accessible surface: 681.492  Positive charged surface: 403.307  Negative charged surface: 272.962  Volume: 367.625
  Hydrophobic surface: 593.849  Hydrophilic surface: 87.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.