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


ASINEX-ZINC04511595

 MMsINC code: MMs00346175
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccccc1-n1nnc(C(=O)Nc2cc(ccc2)C)c1C
InChI:   InChI=1/C18H18N4O2/c1-12-7-6-8-14(11-12)19-18(23)17-13(2)22(21-20-17)15-9-4-5-10-16(15)24-3/h4-11H,1-3H3,(H,19,23)

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)=105.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.01965  SlogP: 3.14504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204869  Sterimol/B1: 2.74255  Sterimol/B2: 3.52894  Sterimol/B3: 3.7259
  Sterimol/B4: 6.08696  Sterimol/L: 18.2196 
 
 Surface and Volume Properties
  Accessible surface: 584.127  Positive charged surface: 354.967  Negative charged surface: 229.16  Volume: 311.5
  Hydrophobic surface: 502.493  Hydrophilic surface: 81.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.