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


ASINEX-ZINC00778875

 MMsINC code: MMs00158459
Type: Tautomer
Formula: C23H18N2O4
SMILES:   Oc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C23H18N2O4/c1-14-4-6-16(7-5-14)21(27)19-20(15-8-10-18(26)11-9-15)25(23(29)22(19)28)17-3-2-12-24-13-17/h2-13,20,26-27H,1H3/b21-19+/t20-/m0/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)=134.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.54029  SlogP: 3.81742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0766727  Sterimol/B1: 3.60528  Sterimol/B2: 4.17109  Sterimol/B3: 4.72543
  Sterimol/B4: 6.98323  Sterimol/L: 17.2534 
 
 Surface and Volume Properties
  Accessible surface: 615.718  Positive charged surface: 359.044  Negative charged surface: 256.674  Volume: 358.125
  Hydrophobic surface: 466.896  Hydrophilic surface: 148.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00158456
ASINEX-ZINC00778875