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


MAYBRIDGE-ZINC01025384

 MMsINC code: MMs02148306
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1nc(C)c(NC(=O)NCc2c(noc2C)-c2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C22H20N4O3/c1-14-19(21(29-25-14)17-11-7-4-8-12-17)24-22(27)23-13-18-15(2)28-26-20(18)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3,(H2,23,24,27)

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)=98.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.90593  SlogP: 5.20154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793794  Sterimol/B1: 2.54156  Sterimol/B2: 2.55837  Sterimol/B3: 4.79931
  Sterimol/B4: 9.72096  Sterimol/L: 17.9915 
 
 Surface and Volume Properties
  Accessible surface: 651.274  Positive charged surface: 340.74  Negative charged surface: 310.534  Volume: 366.5
  Hydrophobic surface: 556.358  Hydrophilic surface: 94.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.