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


CHEMDIV-ZINC01868029

 MMsINC code: MMs00869019
Type: Neutral
Formula: C26H19N3O2
SMILES:   o1c2ncnc(NC(=O)c3ccc(cc3)C)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H19N3O2/c1-17-12-14-20(15-13-17)25(30)29-24-22-21(18-8-4-2-5-9-18)23(19-10-6-3-7-11-19)31-26(22)28-16-27-24/h2-16H,1H3,(H,27,28,29,30)

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)=96.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -10.0743  SlogP: 6.11752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417942  Sterimol/B1: 3.33414  Sterimol/B2: 3.59557  Sterimol/B3: 3.65283
  Sterimol/B4: 9.16715  Sterimol/L: 17.8229 
 
 Surface and Volume Properties
  Accessible surface: 653.39  Positive charged surface: 397.265  Negative charged surface: 251.661  Volume: 391.75
  Hydrophobic surface: 529.04  Hydrophilic surface: 124.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.