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


ASINEX-ZINC00861997

 MMsINC code: MMs00197608
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(C(=O)N1CC(O)CC1C(=O)Nc1cc(ccc1C)C)c1ccccc1
InChI:   InChI=1/C20H22N2O4/c1-13-8-9-14(2)17(10-13)21-19(24)18-11-15(23)12-22(18)20(25)26-16-6-4-3-5-7-16/h3-10,15,18,23H,11-12H2,1-2H3,(H,21,24)/t15-,18-/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)=104.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.24516  SlogP: 2.87614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207012  Sterimol/B1: 2.07853  Sterimol/B2: 3.77301  Sterimol/B3: 7.70112
  Sterimol/B4: 8.35891  Sterimol/L: 14.9039 
 
 Surface and Volume Properties
  Accessible surface: 647.951  Positive charged surface: 409.598  Negative charged surface: 238.353  Volume: 340.375
  Hydrophobic surface: 553.043  Hydrophilic surface: 94.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.