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


PUBCHEM-ZINC04699938

 MMsINC code: MMs03159733
Type: Neutral
Formula: C22H20ClN3O3
SMILES:   Clc1cc(N2C(=O)C(N3CCC(CC3)c3oc4c(n3)cccc4)CC2=O)ccc1
InChI:   InChI=1/C22H20ClN3O3/c23-15-4-3-5-16(12-15)26-20(27)13-18(22(26)28)25-10-8-14(9-11-25)21-24-17-6-1-2-7-19(17)29-21/h1-7,12,14,18H,8-11,13H2/t18-/m0/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)=84.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.873 g/mol  logS: -5.24937  SlogP: 3.9927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645701  Sterimol/B1: 3.75773  Sterimol/B2: 4.11892  Sterimol/B3: 4.37995
  Sterimol/B4: 6.52997  Sterimol/L: 18.9711 
 
 Surface and Volume Properties
  Accessible surface: 649.926  Positive charged surface: 358.188  Negative charged surface: 291.738  Volume: 369.75
  Hydrophobic surface: 554.99  Hydrophilic surface: 94.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.