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


PUBCHEM-ZINC03873791

 MMsINC code: MMs03082051
Type: Neutral
Formula: C26H24ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NCCc2cccnc2)c1C
InChI:   InChI=1/C26H24ClN3O3/c1-17-22(15-25(31)29-13-11-18-4-3-12-28-16-18)23-14-21(33-2)9-10-24(23)30(17)26(32)19-5-7-20(27)8-6-19/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,29,31)

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)=130.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.949 g/mol  logS: -5.60089  SlogP: 4.59656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572046  Sterimol/B1: 2.80137  Sterimol/B2: 3.73306  Sterimol/B3: 4.39577
  Sterimol/B4: 10.8385  Sterimol/L: 21.4976 
 
 Surface and Volume Properties
  Accessible surface: 774.722  Positive charged surface: 466.861  Negative charged surface: 305.102  Volume: 436.5
  Hydrophobic surface: 680.949  Hydrophilic surface: 93.773
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.