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


CHEMBLOCK-ZINC04427343

 MMsINC code: MMs00551273
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1cc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(cc3)C)C2=O)ccc1C
InChI:   InChI=1/C22H22ClN3O2/c1-13-4-7-15(8-5-13)19-18-20(25-11-3-10-24(19)25)22(28)26(21(18)27)16-9-6-14(2)17(23)12-16/h4-9,12,18-20H,3,10-11H2,1-2H3/t18-,19-,20+/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)=113.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -4.84346  SlogP: 3.58794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736149  Sterimol/B1: 2.45714  Sterimol/B2: 3.5748  Sterimol/B3: 5.09441
  Sterimol/B4: 8.98646  Sterimol/L: 17.4233 
 
 Surface and Volume Properties
  Accessible surface: 632.465  Positive charged surface: 358.856  Negative charged surface: 273.609  Volume: 366.875
  Hydrophobic surface: 560.493  Hydrophilic surface: 71.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.