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


CHEMDIV-ZINC04507040

 MMsINC code: MMs00936605
Type: Neutral
Formula: C23H22N4O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1cc2nn(nc2cc1C)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O3/c1-14-5-8-17(9-6-14)27-25-19-11-15(2)18(13-20(19)26-27)24-23(28)16-7-10-21(29-3)22(12-16)30-4/h5-13H,1-4H3,(H,24,28)

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)=147.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -5.57967  SlogP: 4.30684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126341  Sterimol/B1: 3.00673  Sterimol/B2: 3.6001  Sterimol/B3: 4.6841
  Sterimol/B4: 7.64825  Sterimol/L: 22.4757 
 
 Surface and Volume Properties
  Accessible surface: 708.556  Positive charged surface: 454.111  Negative charged surface: 254.445  Volume: 381.625
  Hydrophobic surface: 616.192  Hydrophilic surface: 92.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.