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


COMGENEX-ZINC04979466

 MMsINC code: MMs01172534
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NC(CC)C)-c1cc(OC)ccc1
InChI:   InChI=1/C21H22ClN3O2/c1-4-14(2)23-21(26)20-13-18(15-8-7-9-16(12-15)27-3)24-25(20)19-11-6-5-10-17(19)22/h5-14H,4H2,1-3H3,(H,23,26)/t14-/m0/s1

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)=78.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -5.87388  SlogP: 4.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068703  Sterimol/B1: 1.98522  Sterimol/B2: 2.47371  Sterimol/B3: 5.77455
  Sterimol/B4: 10.4919  Sterimol/L: 16.8909 
 
 Surface and Volume Properties
  Accessible surface: 664.672  Positive charged surface: 400.675  Negative charged surface: 263.997  Volume: 369.5
  Hydrophobic surface: 584.133  Hydrophilic surface: 80.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.