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


IFLAB-ZINC00131527

 MMsINC code: MMs01974649
Type: Neutral
Formula: C20H20N2O3
SMILES:   Oc1cc(Nc2c3c(ncc2C(OCC)=O)c(ccc3)CC)ccc1
InChI:   InChI=1/C20H20N2O3/c1-3-13-7-5-10-16-18(13)21-12-17(20(24)25-4-2)19(16)22-14-8-6-9-15(23)11-14/h5-12,23H,3-4H2,1-2H3,(H,21,22)

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)=100.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.61642  SlogP: 4.42307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134006  Sterimol/B1: 3.02395  Sterimol/B2: 4.98548  Sterimol/B3: 5.68646
  Sterimol/B4: 7.59501  Sterimol/L: 13.3011 
 
 Surface and Volume Properties
  Accessible surface: 607.388  Positive charged surface: 413.448  Negative charged surface: 191.156  Volume: 329.125
  Hydrophobic surface: 465.177  Hydrophilic surface: 142.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.