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


CHEMBRIDGE-ZINC02817116

 MMsINC code: MMs00718149
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCCCC
InChI:   InChI=1/C22H26N2O4/c1-4-5-14-23-22(26)19(15-16-10-12-17(27-2)13-11-16)24-21(25)18-8-6-7-9-20(18)28-3/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)(H,24,25)/b19-15-

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)=129.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.18781  SlogP: 3.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746916  Sterimol/B1: 3.93944  Sterimol/B2: 4.90593  Sterimol/B3: 5.77361
  Sterimol/B4: 6.70584  Sterimol/L: 18.7356 
 
 Surface and Volume Properties
  Accessible surface: 685.255  Positive charged surface: 484.539  Negative charged surface: 200.716  Volume: 380.75
  Hydrophobic surface: 591.075  Hydrophilic surface: 94.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.