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


ASINEX-ZINC04938441

MMsINC code: MMs00406309

Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccc(-n2nnc(C(=O)Nc3cc(ccc3)C)c2C)cc1
InChI:   InChI=1/C18H18N4O2/c1-12-5-4-6-14(11-12)19-18(23)17-13(2)22(21-20-17)15-7-9-16(24-3)10-8-15/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)=101.571 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: 0.0263764  Sterimol/B1: 2.70612  Sterimol/B2: 2.81615  Sterimol/B3: 3.85598
  Sterimol/B4: 5.02866  Sterimol/L: 20.4678 
 
 Surface and Volume Properties
  Accessible surface: 583.611  Positive charged surface: 349.263  Negative charged surface: 234.348  Volume: 312.25
  Hydrophobic surface: 487.408  Hydrophilic surface: 96.203
 
 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.