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


ASINEX-ZINC04938452

 MMsINC code: MMs00406314
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1nnn(c1C)-c1cc(ccc1)C
InChI:   InChI=1/C18H18N4O2/c1-12-7-6-8-14(11-12)22-13(2)17(20-21-22)18(23)19-15-9-4-5-10-16(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)=107.663 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: 0.0147649  Sterimol/B1: 2.56111  Sterimol/B2: 3.36784  Sterimol/B3: 3.41586
  Sterimol/B4: 6.62922  Sterimol/L: 17.8966 
 
 Surface and Volume Properties
  Accessible surface: 574.763  Positive charged surface: 344.765  Negative charged surface: 229.998  Volume: 311
  Hydrophobic surface: 489.301  Hydrophilic surface: 85.462
 
 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.