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


ASINEX-ZINC00836292

 MMsINC code: MMs00186776
Type: Tautomer
Formula: C23H18N2O4
SMILES:   O(C)c1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccccc1)c1ncccc1
InChI:   InChI=1/C23H18N2O4/c1-29-17-12-10-15(11-13-17)20-19(21(26)16-7-3-2-4-8-16)22(27)23(28)25(20)18-9-5-6-14-24-18/h2-14,20,26H,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)=110.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.78996  SlogP: 3.812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163272  Sterimol/B1: 2.4898  Sterimol/B2: 2.98623  Sterimol/B3: 5.32894
  Sterimol/B4: 10.0682  Sterimol/L: 15.9852 
 
 Surface and Volume Properties
  Accessible surface: 622.329  Positive charged surface: 397.57  Negative charged surface: 224.759  Volume: 360.125
  Hydrophobic surface: 510.391  Hydrophilic surface: 111.938
 
 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:


MMs00186774
ASINEX-ZINC00836292