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


ENAMINE-ZINC03314918

 MMsINC code: MMs01366297
Type: Neutral
Formula: C21H19N3O4
SMILES:   O1c2cc(NC(=O)c3cc4N=C5N(CCCCC5)C(=O)c4cc3)ccc2OC1
InChI:   InChI=1/C21H19N3O4/c25-20(22-14-6-8-17-18(11-14)28-12-27-17)13-5-7-15-16(10-13)23-19-4-2-1-3-9-24(19)21(15)26/h5-8,10-11H,1-4,9,12H2,(H,22,25)

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)=85.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.64662  SlogP: 3.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239345  Sterimol/B1: 2.74684  Sterimol/B2: 2.88614  Sterimol/B3: 3.49764
  Sterimol/B4: 6.08092  Sterimol/L: 19.3358 
 
 Surface and Volume Properties
  Accessible surface: 604.665  Positive charged surface: 397.279  Negative charged surface: 207.386  Volume: 339.5
  Hydrophobic surface: 469.575  Hydrophilic surface: 135.09
 
 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.