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


ASINEX-ZINC00713258

 MMsINC code: MMs00152148
Type: Neutral
Formula: C21H20N4O3
SMILES:   O1CCN(CC1)C(=O)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H20N4O3/c26-20(16-7-3-1-4-8-16)23-19-18(21(27)24-11-13-28-14-12-24)15-22-25(19)17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,23,26)

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)=163.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.15166  SlogP: 2.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074958  Sterimol/B1: 2.38951  Sterimol/B2: 3.55974  Sterimol/B3: 3.66906
  Sterimol/B4: 10.0984  Sterimol/L: 14.7375 
 
 Surface and Volume Properties
  Accessible surface: 615.522  Positive charged surface: 398.737  Negative charged surface: 216.785  Volume: 351.5
  Hydrophobic surface: 539.755  Hydrophilic surface: 75.767
 
 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.