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


COMGENEX-ZINC06766369

 MMsINC code: MMs01201848
Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1cc(N2C(=O)c3c(N(C(C(=O)NCCOC)C)C2=O)cccc3)ccc1
InChI:   InChI=1/C20H20ClN3O4/c1-13(18(25)22-10-11-28-2)23-17-9-4-3-8-16(17)19(26)24(20(23)27)15-7-5-6-14(21)12-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)/t13-/m1/s1

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)=111.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -4.92649  SlogP: 3.0779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903513  Sterimol/B1: 2.21072  Sterimol/B2: 5.64579  Sterimol/B3: 5.77721
  Sterimol/B4: 7.22979  Sterimol/L: 17.4008 
 
 Surface and Volume Properties
  Accessible surface: 655.827  Positive charged surface: 391.977  Negative charged surface: 263.85  Volume: 362.375
  Hydrophobic surface: 561.379  Hydrophilic surface: 94.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.