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


PUBCHEM-ZINC06420108

MMsINC code: MMs03721786

Type: Neutral
Formula: C24H30N4O3
SMILES:   OC=1N(C2CCCCC2)C(=O)NC(=O)C=1/C(=N/C(Cc1c2c([nH]c1)cccc2)CC)
/C
InChI:   InChI=1/C24H30N4O3/c1-3-17(13-16-14-25-20-12-8-7-11-19(16)20)26-15(2)21-22(29)27-24(31)28(23(21)30)18-9-5-4-6-10-18/h7-8,11-12,14,17-18,25,30H,3-6,9-10,13H2,1-2H3,(H,27,29,31)/b26-15+/t17-/m1/s1

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)=50.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.83281  SlogP: 4.60397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102491  Sterimol/B1: 2.47834  Sterimol/B2: 3.86206  Sterimol/B3: 4.40311
  Sterimol/B4: 10.5932  Sterimol/L: 16.5867 
 
 Surface and Volume Properties
  Accessible surface: 647.848  Positive charged surface: 456.566  Negative charged surface: 188.915  Volume: 411.875
  Hydrophobic surface: 504.056  Hydrophilic surface: 143.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03721787
PUBCHEM-ZINC06420108