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


IBS-ZINC02449473

 MMsINC code: MMs01867987
Type: Neutral
Formula: C24H26N4O4
SMILES:   O1CCN(CC1)c1ccc(NC2=NC(=O)N3C(=C2)c2cc(OC)c(OC)cc2CC3)cc1
InChI:   InChI=1/C24H26N4O4/c1-30-21-13-16-7-8-28-20(19(16)14-22(21)31-2)15-23(26-24(28)29)25-17-3-5-18(6-4-17)27-9-11-32-12-10-27/h3-6,13-15H,7-12H2,1-2H3,(H,25,26,29)

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)=180.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.496 g/mol  logS: -4.79591  SlogP: 3.38357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014786  Sterimol/B1: 2.38597  Sterimol/B2: 4.02285  Sterimol/B3: 4.30539
  Sterimol/B4: 6.88158  Sterimol/L: 21.8398 
 
 Surface and Volume Properties
  Accessible surface: 711.889  Positive charged surface: 545.058  Negative charged surface: 166.831  Volume: 406.25
  Hydrophobic surface: 593.481  Hydrophilic surface: 118.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.