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


CHEMDIV-ZINC05150680

 MMsINC code: MMs00992964
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(Nc1cc(cc(c1)C)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C26H28N4O/c1-16-13-17(2)15-21(14-16)28-24(31)12-11-23-18(3)25-20(5)29-30(26(25)27-19(23)4)22-9-7-6-8-10-22/h6-10,13-15H,11-12H2,1-5H3,(H,28,31)

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)=139.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.32631  SlogP: 5.53387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469743  Sterimol/B1: 2.43471  Sterimol/B2: 2.43758  Sterimol/B3: 5.50478
  Sterimol/B4: 8.09335  Sterimol/L: 20.9401 
 
 Surface and Volume Properties
  Accessible surface: 734.91  Positive charged surface: 446.783  Negative charged surface: 283.187  Volume: 424.25
  Hydrophobic surface: 679.923  Hydrophilic surface: 54.987
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.