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


IBS-ZINC02434498

 MMsINC code: MMs01863029
Type: Tautomer
Formula: C22H28ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N1CCN(CC1)CC)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C22H28ClN5/c1-5-26-10-12-27(13-11-26)20-14-19(22(2,3)4)25-21-18(15-24-28(20)21)16-6-8-17(23)9-7-16/h6-9,14-15H,5,10-13H2,1-4H3

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)=159.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.954 g/mol  logS: -5.30317  SlogP: 4.7716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610033  Sterimol/B1: 3.36679  Sterimol/B2: 3.86783  Sterimol/B3: 4.86952
  Sterimol/B4: 6.85051  Sterimol/L: 19.7592 
 
 Surface and Volume Properties
  Accessible surface: 679.974  Positive charged surface: 455.961  Negative charged surface: 224.013  Volume: 393.625
  Hydrophobic surface: 583.219  Hydrophilic surface: 96.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01863028
IBS-ZINC02434498