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


IFLAB-ZINC05300011

 MMsINC code: MMs02090531
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)N1CC(CCC1)C)CC
InChI:   InChI=1/C22H26N2O4/c1-4-28-22(27)17-15(3)23-19(18(17)16-10-6-5-7-11-16)20(25)21(26)24-12-8-9-14(2)13-24/h5-7,10-11,14,23H,4,8-9,12-13H2,1-3H3/t14-/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)=105.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.75714  SlogP: 3.60802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480927  Sterimol/B1: 2.29233  Sterimol/B2: 4.81525  Sterimol/B3: 4.99967
  Sterimol/B4: 7.44576  Sterimol/L: 18.7831 
 
 Surface and Volume Properties
  Accessible surface: 672.069  Positive charged surface: 455.501  Negative charged surface: 216.568  Volume: 376.25
  Hydrophobic surface: 536.523  Hydrophilic surface: 135.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.