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


ASINEX-ZINC01360650

MMsINC code: MMs00246230

Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C(C)c1cc(NC(=O)N(Cc2ccccc2)CCc2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C25H24N4O2/c1-18(30)20-10-7-11-21(16-20)26-25(31)29(17-19-8-3-2-4-9-19)15-14-24-27-22-12-5-6-13-23(22)28-24/h2-13,16H,14-15,17H2,1H3,(H,26,31)(H,27,28)

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)=79.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.48326  SlogP: 5.30867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955217  Sterimol/B1: 2.35301  Sterimol/B2: 2.37509  Sterimol/B3: 6.12938
  Sterimol/B4: 10.8853  Sterimol/L: 18.1734 
 
 Surface and Volume Properties
  Accessible surface: 724.009  Positive charged surface: 424.562  Negative charged surface: 299.446  Volume: 408
  Hydrophobic surface: 613.189  Hydrophilic surface: 110.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.