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


ASINEX-ZINC00849893

 MMsINC code: MMs00191867
Type: Neutral
Formula: C26H19NO4
SMILES:   O=C1N(c2ccccc2C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(O)=O
InChI:   InChI=1/C26H19NO4/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)26(25(30)31,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3,(H,30,31)/t20-,21-,22+,26-/m0/s1

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)=153.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.441 g/mol  logS: -5.21362  SlogP: 3.63042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234769  Sterimol/B1: 4.02546  Sterimol/B2: 4.17402  Sterimol/B3: 5.50296
  Sterimol/B4: 6.03788  Sterimol/L: 15.8849 
 
 Surface and Volume Properties
  Accessible surface: 573.489  Positive charged surface: 320.776  Negative charged surface: 252.713  Volume: 370.25
  Hydrophobic surface: 462.197  Hydrophilic surface: 111.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00191868
ASINEX-ZINC00849893