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


ENAMINE-ZINC02654388

 MMsINC code: MMs01277724
Type: Neutral
Formula: C18H21N3O4
SMILES:   o1cccc1C(=O)NCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C18H21N3O4/c22-17(7-8-19-18(23)16-2-1-11-25-16)20-14-3-5-15(6-4-14)21-9-12-24-13-10-21/h1-6,11H,7-10,12-13H2,(H,19,23)(H,20,22)

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)=129.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.37982  SlogP: 1.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165612  Sterimol/B1: 3.1161  Sterimol/B2: 3.33118  Sterimol/B3: 3.38331
  Sterimol/B4: 4.55418  Sterimol/L: 21.7327 
 
 Surface and Volume Properties
  Accessible surface: 623.753  Positive charged surface: 424.654  Negative charged surface: 199.099  Volume: 322.125
  Hydrophobic surface: 495.395  Hydrophilic surface: 128.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.