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


PEAKDALE-ZINC01740101

MMsINC code: MMs02614743

Type: Neutral
Formula: C20H17N3O3
SMILES:   o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)NCCOC)cccc2
InChI:   InChI=1/C20H17N3O3/c1-25-9-8-22-20(24)16-7-6-14-11-21-12-15(19(14)23-16)18-10-13-4-2-3-5-17(13)26-18/h2-7,10-12H,8-9H2,1H3,(H,22,24)

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)=93.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -4.99748  SlogP: 3.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573616  Sterimol/B1: 2.49204  Sterimol/B2: 3.9173  Sterimol/B3: 3.94185
  Sterimol/B4: 8.03277  Sterimol/L: 13.738 
 
 Surface and Volume Properties
  Accessible surface: 569.316  Positive charged surface: 394.892  Negative charged surface: 163.52  Volume: 328.5
  Hydrophobic surface: 479.481  Hydrophilic surface: 89.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.