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


CHEMBRIDGE-ZINC00672772

 MMsINC code: MMs00639300
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)NC1CCCCC1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O4/c1-27-17-11-7-15(8-12-17)21(25)23-19-5-3-4-6-20(19)24-22(26)16-9-13-18(28-2)14-10-16/h7-14,19-20H,3-6H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-/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)=90.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.52816  SlogP: 3.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145665  Sterimol/B1: 2.35976  Sterimol/B2: 2.74038  Sterimol/B3: 5.52894
  Sterimol/B4: 11.7318  Sterimol/L: 14.4902 
 
 Surface and Volume Properties
  Accessible surface: 686.59  Positive charged surface: 470.437  Negative charged surface: 216.153  Volume: 373.375
  Hydrophobic surface: 607.494  Hydrophilic surface: 79.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.