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


IBS-ZINC02356937

 MMsINC code: MMs01842063
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCCC
InChI:   InChI=1/C22H21ClN4O2/c1-3-4-10-27-21-18(13-15-12-17(29-2)8-9-19(15)24-21)20(26-27)25-22(28)14-6-5-7-16(23)11-14/h5-9,11-13H,3-4,10H2,1-2H3,(H,25,26,28)

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)=90.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -7.49733  SlogP: 5.5653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291894  Sterimol/B1: 2.09245  Sterimol/B2: 2.49772  Sterimol/B3: 4.3902
  Sterimol/B4: 12.9144  Sterimol/L: 17.7613 
 
 Surface and Volume Properties
  Accessible surface: 713.915  Positive charged surface: 427.092  Negative charged surface: 275.44  Volume: 379.875
  Hydrophobic surface: 608.072  Hydrophilic surface: 105.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.