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


ASINEX-ZINC04450386

 MMsINC code: MMs00336365
Type: Neutral
Formula: C20H21N3O
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C(C#N)=C1N)c1ccccc1
InChI:   InChI=1/C20H21N3O/c1-3-23(4-2)15-10-11-16-18(12-15)24-20(22)17(13-21)19(16)14-8-6-5-7-9-14/h5-12,19H,3-4,22H2,1-2H3/t19-/m0/s1

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)=78.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -4.86928  SlogP: 3.75098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177209  Sterimol/B1: 2.40658  Sterimol/B2: 3.63862  Sterimol/B3: 6.4039
  Sterimol/B4: 7.02156  Sterimol/L: 13.6883 
 
 Surface and Volume Properties
  Accessible surface: 579.166  Positive charged surface: 364.167  Negative charged surface: 214.999  Volume: 326
  Hydrophobic surface: 400.131  Hydrophilic surface: 179.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.