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


MAYBRIDGE-ZINC04375856

 MMsINC code: MMs02172511
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H28N2O4/c1-22(2,3)28-21(26)24-19(16-27-15-18-12-8-5-9-13-18)20(25)23-14-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3,(H,23,25)(H,24,26)/t19-/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)=84.8249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.67257  SlogP: 3.9457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706963  Sterimol/B1: 2.50636  Sterimol/B2: 3.86711  Sterimol/B3: 4.72757
  Sterimol/B4: 10.7892  Sterimol/L: 17.4358 
 
 Surface and Volume Properties
  Accessible surface: 716.844  Positive charged surface: 463.307  Negative charged surface: 253.537  Volume: 388.25
  Hydrophobic surface: 581.442  Hydrophilic surface: 135.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.