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


IBS-ZINC02355789

 MMsINC code: MMs01841778
Type: Neutral
Formula: C25H17N3O2
SMILES:   OC(=O)c1ccc(cc1)-c1[nH]c(c(n1)-c1cc2c(nc1)cccc2)-c1ccccc1
InChI:   InChI=1/C25H17N3O2/c29-25(30)18-12-10-17(11-13-18)24-27-22(16-6-2-1-3-7-16)23(28-24)20-14-19-8-4-5-9-21(19)26-15-20/h1-15H,(H,27,28)(H,29,30)

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)=101.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.43 g/mol  logS: -8.02306  SlogP: 5.6571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023753  Sterimol/B1: 2.49961  Sterimol/B2: 2.7914  Sterimol/B3: 3.40895
  Sterimol/B4: 10.9824  Sterimol/L: 18.9735 
 
 Surface and Volume Properties
  Accessible surface: 662.415  Positive charged surface: 363.232  Negative charged surface: 294  Volume: 370.75
  Hydrophobic surface: 526.369  Hydrophilic surface: 136.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01841779
IBS-ZINC02355789