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


COMGENEX-ZINC06766960

 MMsINC code: MMs01202422
Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1ccccc1N1C(=O)c2c(N(C(C(=O)NCCOC)C)C1=O)cccc2
InChI:   InChI=1/C20H20ClN3O4/c1-13(18(25)22-11-12-28-2)23-16-9-5-3-7-14(16)19(26)24(20(23)27)17-10-6-4-8-15(17)21/h3-10,13H,11-12H2,1-2H3,(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)=117.183 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: 0.095964  Sterimol/B1: 2.18015  Sterimol/B2: 5.93006  Sterimol/B3: 6.88236
  Sterimol/B4: 7.04044  Sterimol/L: 16.1958 
 
 Surface and Volume Properties
  Accessible surface: 646.673  Positive charged surface: 395.742  Negative charged surface: 250.931  Volume: 363.375
  Hydrophobic surface: 562.241  Hydrophilic surface: 84.432
 
 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.