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


IBS-ZINC01791449

 MMsINC code: MMs01775132
Type: Neutral
Formula: C18H22N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C18H22N4O4/c1-24-14-8-11(9-15(25-2)17(14)26-3)10-19-22-18(23)16-12-6-4-5-7-13(12)20-21-16/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)=121.614 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: 0.0138509  Sterimol/B1: 1.99696  Sterimol/B2: 2.70964  Sterimol/B3: 3.15375
  Sterimol/B4: 9.06548  Sterimol/L: 19.3827 
 
 Surface and Volume Properties
  Accessible surface: 653.64  Positive charged surface: 535.502  Negative charged surface: 118.137  Volume: 339.75
  Hydrophobic surface: 490.472  Hydrophilic surface: 163.168
 
 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.