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


MAYBRIDGE-ZINC01048825

 MMsINC code: MMs02157673
Type: Neutral
Formula: C24H20ClN3O2
SMILES:   Clc1ccccc1C(=O)Nc1ccccc1C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H20ClN3O2/c25-20-10-4-1-8-18(20)24(30)28-22-12-6-3-9-19(22)23(29)26-14-13-16-15-27-21-11-5-2-7-17(16)21/h1-12,15,27H,13-14H2,(H,26,29)(H,28,30)

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)=104.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.896 g/mol  logS: -6.35456  SlogP: 5.04607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754429  Sterimol/B1: 2.5311  Sterimol/B2: 5.1197  Sterimol/B3: 6.50954
  Sterimol/B4: 8.55642  Sterimol/L: 17.5574 
 
 Surface and Volume Properties
  Accessible surface: 699.868  Positive charged surface: 373.716  Negative charged surface: 321.433  Volume: 387.5
  Hydrophobic surface: 600.507  Hydrophilic surface: 99.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.