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


ASINEX-ZINC01738386

 MMsINC code: MMs00255980
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O)c1cc(ccc1)C
InChI:   InChI=1/C22H24N2O4/c1-3-27-22(26)20(12-16-13-23-19-10-5-4-9-18(16)19)24-21(25)14-28-17-8-6-7-15(2)11-17/h4-11,13,20,23H,3,12,14H2,1-2H3,(H,24,25)/t20-/m1/s1

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)=88.0749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.9364  SlogP: 3.14569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104943  Sterimol/B1: 2.56656  Sterimol/B2: 3.62978  Sterimol/B3: 4.89702
  Sterimol/B4: 11.6872  Sterimol/L: 16.9743 
 
 Surface and Volume Properties
  Accessible surface: 698.218  Positive charged surface: 435.476  Negative charged surface: 258.56  Volume: 375
  Hydrophobic surface: 563.709  Hydrophilic surface: 134.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.