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


ENAMINE-ZINC05696078

 MMsINC code: MMs01634963
Type: Neutral
Formula: C21H19N3O4
SMILES:   O1CCN(CC1)C(=O)\C(=C/c1ccc(cc1)C(O)=O)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H19N3O4/c25-20(24-9-11-28-12-10-24)16(13-14-5-7-15(8-6-14)21(26)27)19-22-17-3-1-2-4-18(17)23-19/h1-8,13H,9-12H2,(H,22,23)(H,26,27)/b16-13+

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)=108.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.22073  SlogP: 2.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151115  Sterimol/B1: 2.37713  Sterimol/B2: 4.00209  Sterimol/B3: 4.65674
  Sterimol/B4: 9.64082  Sterimol/L: 15.598 
 
 Surface and Volume Properties
  Accessible surface: 615.035  Positive charged surface: 388.175  Negative charged surface: 226.86  Volume: 351.125
  Hydrophobic surface: 450.619  Hydrophilic surface: 164.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01634964
ENAMINE-ZINC05696078