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


ASINEX-ZINC02315820

 MMsINC code: MMs00268712
Type: Neutral
Formula: C22H26N4O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NCCCOC)\C#N
InChI:   InChI=1/C22H26N4O4/c1-29-10-4-7-24-22(28)17(14-23)13-18-15-26(20-6-3-2-5-19(18)20)16-21(27)25-8-11-30-12-9-25/h2-3,5-6,13,15H,4,7-12,16H2,1H3,(H,24,28)/b17-13+

Download   format file 
Drug Similarity  |  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)=90.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -3.31017  SlogP: 1.82618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315072  Sterimol/B1: 3.58482  Sterimol/B2: 3.70282  Sterimol/B3: 3.89453
  Sterimol/B4: 9.54338  Sterimol/L: 19.7091 
 
 Surface and Volume Properties
  Accessible surface: 728.872  Positive charged surface: 520.992  Negative charged surface: 202.204  Volume: 397.875
  Hydrophobic surface: 583.552  Hydrophilic surface: 145.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.