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


ASINEX-ZINC04189411

 MMsINC code: MMs00316560
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCCCCCC)=O
InChI:   InChI=1/C20H28N2O5/c1-4-6-7-8-11-27-19(24)17-13(3)21-20(25)22-18(17)14-9-10-15(23)16(12-14)26-5-2/h9-10,12,18,23H,4-8,11H2,1-3H3,(H2,21,22,25)/t18-/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)=34.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -4.60784  SlogP: 3.6378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148415  Sterimol/B1: 4.28451  Sterimol/B2: 5.05641  Sterimol/B3: 6.26727
  Sterimol/B4: 7.65933  Sterimol/L: 17.3231 
 
 Surface and Volume Properties
  Accessible surface: 686.58  Positive charged surface: 474.92  Negative charged surface: 211.66  Volume: 369
  Hydrophobic surface: 463.479  Hydrophilic surface: 223.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.