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


ASINEX-ZINC00810541

 MMsINC code: MMs00175150
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(C)c1ccc(NC(=O)c2cccnc2C(=O)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H19N3O4/c1-27-16-9-5-14(6-10-16)23-20(25)18-4-3-13-22-19(18)21(26)24-15-7-11-17(28-2)12-8-15/h3-13H,1-2H3,(H,23,25)(H,24,26)

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)=140.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.3204  SlogP: 3.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699677  Sterimol/B1: 2.26476  Sterimol/B2: 3.07035  Sterimol/B3: 5.03862
  Sterimol/B4: 11.6604  Sterimol/L: 15.1431 
 
 Surface and Volume Properties
  Accessible surface: 663.988  Positive charged surface: 460.814  Negative charged surface: 203.174  Volume: 354.875
  Hydrophobic surface: 567.454  Hydrophilic surface: 96.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.