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


NCID-ZINC01856485

 MMsINC code: MMs02372142
Type: Tautomer
Formula: C20H21N3O4
SMILES:   OC=1NC(NC(=O)C=1NC(OCc1ccccc1)=O)CCc1ccccc1
InChI:   InChI=1/C20H21N3O4/c24-18-17(23-20(26)27-13-15-9-5-2-6-10-15)19(25)22-16(21-18)12-11-14-7-3-1-4-8-14/h1-10,16,21,24H,11-13H2,(H,22,25)(H,23,26)/t16-/m1/s1

Download   format file 
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)=48.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.90946  SlogP: 2.58457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685276  Sterimol/B1: 2.48063  Sterimol/B2: 3.73217  Sterimol/B3: 4.33084
  Sterimol/B4: 8.68669  Sterimol/L: 18.6975 
 
 Surface and Volume Properties
  Accessible surface: 651.565  Positive charged surface: 397.878  Negative charged surface: 253.686  Volume: 344.5
  Hydrophobic surface: 472.761  Hydrophilic surface: 178.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs02372141
NCID-ZINC01856485