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


CHEMBRIDGE-ZINC00253757

 MMsINC code: MMs00598379
Type: Neutral
Formula: C17H21N3O4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1ncccn1
InChI:   InChI=1/C17H21N3O4/c1-4-22-13-10-12(11-14(23-5-2)15(13)24-6-3)16(21)20-17-18-8-7-9-19-17/h7-11H,4-6H2,1-3H3,(H,18,19,20,21)

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)=67.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.99224  SlogP: 2.925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237986  Sterimol/B1: 2.48451  Sterimol/B2: 2.5066  Sterimol/B3: 3.20305
  Sterimol/B4: 11.6093  Sterimol/L: 17.0848 
 
 Surface and Volume Properties
  Accessible surface: 628.996  Positive charged surface: 468.227  Negative charged surface: 160.769  Volume: 317.75
  Hydrophobic surface: 472.581  Hydrophilic surface: 156.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.