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


IFLAB-ZINC04482755

 MMsINC code: MMs02053557
Type: Neutral
Formula: C18H22N4O4
SMILES:   O(C)c1c(OC)c(OC)ccc1\C=N/NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C18H22N4O4/c1-24-14-9-8-11(16(25-2)17(14)26-3)10-19-22-18(23)15-12-6-4-5-7-13(12)20-21-15/h8-10H,4-7H2,1-3H3,(H,20,21)(H,22,23)/b19-10-

Download   format file 
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)=153.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -3.36706  SlogP: 2.07814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452662  Sterimol/B1: 2.41109  Sterimol/B2: 2.52512  Sterimol/B3: 4.89621
  Sterimol/B4: 8.77116  Sterimol/L: 17.3187 
 
 Surface and Volume Properties
  Accessible surface: 616.255  Positive charged surface: 507.118  Negative charged surface: 109.136  Volume: 336.5
  Hydrophobic surface: 466.364  Hydrophilic surface: 149.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.