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


PUBCHEM-ZINC02859245

 MMsINC code: MMs02943206
Type: Neutral
Formula: C24H26ClN3O4
SMILES:   Clc1cc(OCC=C)c(OCC)cc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1
InChI:   InChI=1/C24H26ClN3O4/c1-4-11-32-20-13-18(25)17(12-19(20)31-5-2)22-21(15(3)27-24(30)28-22)23(29)26-14-16-9-7-6-8-10-16/h4,6-10,12-13,22H,1,5,11,14H2,2-3H3,(H,26,29)(H2,27,28,30)/t22-/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)=62.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.942 g/mol  logS: -5.70835  SlogP: 4.6097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798024  Sterimol/B1: 3.26963  Sterimol/B2: 4.01768  Sterimol/B3: 4.76317
  Sterimol/B4: 9.8596  Sterimol/L: 17.9926 
 
 Surface and Volume Properties
  Accessible surface: 743.34  Positive charged surface: 446.504  Negative charged surface: 296.836  Volume: 427.625
  Hydrophobic surface: 524.775  Hydrophilic surface: 218.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.