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


CHEMBRIDGE-ZINC04998260

 MMsINC code: MMs00824791
Type: Neutral
Formula: C22H22N2O5
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1cc(ccc1NCc1ccccc1)C(O)=O
InChI:   InChI=1/C22H22N2O5/c25-20(16-8-4-5-9-17(16)22(28)29)24-19-12-15(21(26)27)10-11-18(19)23-13-14-6-2-1-3-7-14/h1-7,10-12,16-17,23H,8-9,13H2,(H,24,25)(H,26,27)(H,28,29)/t16-,17-/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)=89.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -3.04803  SlogP: 3.8688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123166  Sterimol/B1: 2.47416  Sterimol/B2: 4.26643  Sterimol/B3: 4.5274
  Sterimol/B4: 11.7547  Sterimol/L: 14.6482 
 
 Surface and Volume Properties
  Accessible surface: 674.255  Positive charged surface: 405.879  Negative charged surface: 268.377  Volume: 366.875
  Hydrophobic surface: 442.918  Hydrophilic surface: 231.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs00824792
CHEMBRIDGE-ZINC04998260