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


ASINEX-ZINC00907850

 MMsINC code: MMs00215666
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(Cc2ccncc2)C(=O)C\1=O)c1ccc(cc1)
C
InChI:   InChI=1/C25H22N2O4/c1-16-3-5-18(6-4-16)22-21(23(28)19-7-9-20(31-2)10-8-19)24(29)25(30)27(22)15-17-11-13-26-14-12-17/h3-14,22,28H,15H2,1-2H3/b23-21+/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)=131.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.38242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898227  Sterimol/B1: 2.2378  Sterimol/B2: 3.24653  Sterimol/B3: 4.82351
  Sterimol/B4: 8.82957  Sterimol/L: 17.2849 
 
 Surface and Volume Properties
  Accessible surface: 640.278  Positive charged surface: 435.316  Negative charged surface: 204.962  Volume: 392.625
  Hydrophobic surface: 518.08  Hydrophilic surface: 122.198
 
 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:


MMs00215663
ASINEX-ZINC00907850