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


CHEMDIV-ZINC05004345

 MMsINC code: MMs00977693
Type: Neutral
Formula: C20H17N3O4
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)N(C)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C20H17N3O4/c1-22(13-7-9-14(26-2)10-8-13)18(24)12-23-19-15-5-3-4-6-17(15)27-20(25)16(19)11-21-23/h3-11H,12H2,1-2H3

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)=129.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.93123  SlogP: 3.0207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168911  Sterimol/B1: 1.969  Sterimol/B2: 4.6094  Sterimol/B3: 6.53135
  Sterimol/B4: 7.50976  Sterimol/L: 15.7997 
 
 Surface and Volume Properties
  Accessible surface: 594.214  Positive charged surface: 384.27  Negative charged surface: 209.945  Volume: 333.5
  Hydrophobic surface: 479.058  Hydrophilic surface: 115.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.