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


ASINEX-ZINC01330697

 MMsINC code: MMs00237384
Type: Neutral
Formula: C21H18N4O3
SMILES:   O(C)c1cc(ccc1)C(=O)CN1C=Nc2n(ncc2C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H18N4O3/c1-14-6-8-16(9-7-14)25-20-18(11-23-25)21(27)24(13-22-20)12-19(26)15-4-3-5-17(10-15)28-2/h3-11,13H,12H2,1-2H3

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)=103.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -5.07046  SlogP: 3.18782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516917  Sterimol/B1: 2.35428  Sterimol/B2: 3.77135  Sterimol/B3: 3.90556
  Sterimol/B4: 7.50976  Sterimol/L: 20.5975 
 
 Surface and Volume Properties
  Accessible surface: 648.914  Positive charged surface: 399.631  Negative charged surface: 249.283  Volume: 351.875
  Hydrophobic surface: 534.343  Hydrophilic surface: 114.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.