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


ASINEX-ZINC01087462

 MMsINC code: MMs00228730
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O4/c1-16-8-10-18(11-9-16)23(28)21-22(19-6-3-7-20(13-19)31-2)27(25(30)24(21)29)15-17-5-4-12-26-14-17/h3-14,22,29H,15H2,1-2H3/t22-/m1/s1

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)=102.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.53902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.359787  Sterimol/B1: 3.88462  Sterimol/B2: 4.65884  Sterimol/B3: 7.07214
  Sterimol/B4: 9.52091  Sterimol/L: 13.9033 
 
 Surface and Volume Properties
  Accessible surface: 679.666  Positive charged surface: 433.903  Negative charged surface: 245.763  Volume: 397.375
  Hydrophobic surface: 547.539  Hydrophilic surface: 132.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00228729
ASINEX-ZINC01087462