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


PUBCHEM-ZINC05888898

 MMsINC code: MMs03430629
Type: Neutral
Formula: C22H18N4O3
SMILES:   O(C)c1cc(ccc1O)\C=N\NC(=O)c1ccccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H18N4O3/c1-29-20-12-14(10-11-19(20)27)13-23-26-22(28)16-7-3-2-6-15(16)21-24-17-8-4-5-9-18(17)25-21/h2-13,27H,1H3,(H,24,25)(H,26,28)/b23-13+

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)=128.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -6.33194  SlogP: 3.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424259  Sterimol/B1: 2.30076  Sterimol/B2: 5.14532  Sterimol/B3: 6.02311
  Sterimol/B4: 7.69744  Sterimol/L: 17.3252 
 
 Surface and Volume Properties
  Accessible surface: 668.947  Positive charged surface: 421.788  Negative charged surface: 247.159  Volume: 361.75
  Hydrophobic surface: 524.947  Hydrophilic surface: 144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.