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


PUBCHEM-ZINC01117789

 MMsINC code: MMs02773404
Type: Neutral
Formula: C20H21ClN4O3
SMILES:   Clc1ccc(cc1)Cn1nc(NC(=O)Nc2cc(OC)ccc2OC)cc1C
InChI:   InChI=1/C20H21ClN4O3/c1-13-10-19(24-25(13)12-14-4-6-15(21)7-5-14)23-20(26)22-17-11-16(27-2)8-9-18(17)28-3/h4-11H,12H2,1-3H3,(H2,22,23,24,26)

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)=89.7279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.866 g/mol  logS: -4.8097  SlogP: 4.82082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557271  Sterimol/B1: 2.84339  Sterimol/B2: 3.85201  Sterimol/B3: 5.19982
  Sterimol/B4: 8.93119  Sterimol/L: 18.3167 
 
 Surface and Volume Properties
  Accessible surface: 680.542  Positive charged surface: 440.215  Negative charged surface: 240.327  Volume: 370.375
  Hydrophobic surface: 564.848  Hydrophilic surface: 115.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.