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


CHEMDIV-ZINC06803554

 MMsINC code: MMs01030708
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1cc(C2NC(N=C(C2)c2ccc(OC)cc2)c2cccnc2)c(O)cc1
InChI:   InChI=1/C22H20ClN3O2/c1-28-17-7-4-14(5-8-17)19-12-20(18-11-16(23)6-9-21(18)27)26-22(25-19)15-3-2-10-24-13-15/h2-11,13,20,22,26-27H,12H2,1H3/t20-,22-/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)=86.4559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -4.16337  SlogP: 4.8627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683693  Sterimol/B1: 3.88321  Sterimol/B2: 4.34108  Sterimol/B3: 5.28779
  Sterimol/B4: 9.01776  Sterimol/L: 16.6558 
 
 Surface and Volume Properties
  Accessible surface: 650.704  Positive charged surface: 390.518  Negative charged surface: 260.186  Volume: 368.375
  Hydrophobic surface: 572.043  Hydrophilic surface: 78.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.