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


PUBCHEM-ZINC06654928

 MMsINC code: MMs03834695
Type: Neutral
Formula: C22H21ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N\C(=C\C1=Cc2c(OC1C)cccc2)\C(=O)NCC
InChI:   InChI=1/C22H21ClN2O3/c1-3-24-22(27)19(25-21(26)15-8-10-18(23)11-9-15)13-17-12-16-6-4-5-7-20(16)28-14(17)2/h4-14H,3H2,1-2H3,(H,24,27)(H,25,26)/b19-13-/t14-/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)=109.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.874 g/mol  logS: -6.14619  SlogP: 3.9543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139557  Sterimol/B1: 4.05858  Sterimol/B2: 4.35792  Sterimol/B3: 4.59248
  Sterimol/B4: 9.15535  Sterimol/L: 16.4878 
 
 Surface and Volume Properties
  Accessible surface: 668.106  Positive charged surface: 365.163  Negative charged surface: 302.942  Volume: 371.375
  Hydrophobic surface: 564.718  Hydrophilic surface: 103.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.