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


ASINEX-ZINC04832644

 MMsINC code: MMs00375663
Type: Neutral
Formula: C25H21N3O2
SMILES:   O=C(N\C(=C\c1c2c([nH]c1)cccc2)\C(=O)Nc1ccccc1C)c1ccccc1
InChI:   InChI=1/C25H21N3O2/c1-17-9-5-7-13-21(17)27-25(30)23(28-24(29)18-10-3-2-4-11-18)15-19-16-26-22-14-8-6-12-20(19)22/h2-16,26H,1H3,(H,27,30)(H,28,29)/b23-15-

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)=141.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -6.31708  SlogP: 4.88592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536686  Sterimol/B1: 2.24981  Sterimol/B2: 5.13435  Sterimol/B3: 6.0954
  Sterimol/B4: 7.85219  Sterimol/L: 17.5396 
 
 Surface and Volume Properties
  Accessible surface: 669.624  Positive charged surface: 350.968  Negative charged surface: 313.13  Volume: 386.5
  Hydrophobic surface: 580.646  Hydrophilic surface: 88.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.