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


PUBCHEM-ZINC01350260

 MMsINC code: MMs02798482
Type: Neutral
Formula: C18H19N3O4
SMILES:   O1CCN(CC1)C(=O)c1ccc(nc1)Nc1cc2OCCOc2cc1
InChI:   InChI=1/C18H19N3O4/c22-18(21-5-7-23-8-6-21)13-1-4-17(19-12-13)20-14-2-3-15-16(11-14)25-10-9-24-15/h1-4,11-12H,5-10H2,(H,19,20)

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)=132.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -2.63954  SlogP: 2.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332258  Sterimol/B1: 2.78193  Sterimol/B2: 3.99184  Sterimol/B3: 4.02253
  Sterimol/B4: 5.57519  Sterimol/L: 18.168 
 
 Surface and Volume Properties
  Accessible surface: 575.339  Positive charged surface: 437.206  Negative charged surface: 138.133  Volume: 311.125
  Hydrophobic surface: 477.931  Hydrophilic surface: 97.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.