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


ASINEX-ZINC00802573

 MMsINC code: MMs00170886
Type: Neutral
Formula: C23H25N3O6
SMILES:   O(CC(=O)Nc1ccccc1)c1ccc(cc1OC)C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C23H25N3O6/c1-4-31-22(28)20-14(2)24-23(29)26-21(20)15-10-11-17(18(12-15)30-3)32-13-19(27)25-16-8-6-5-7-9-16/h5-12,21H,4,13H2,1-3H3,(H,25,27)(H2,24,26,29)/t21-/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)=92.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.468 g/mol  logS: -4.94196  SlogP: 2.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112941  Sterimol/B1: 2.47988  Sterimol/B2: 2.57455  Sterimol/B3: 7.63472
  Sterimol/B4: 9.60635  Sterimol/L: 19.6698 
 
 Surface and Volume Properties
  Accessible surface: 728.091  Positive charged surface: 465.565  Negative charged surface: 262.526  Volume: 407.75
  Hydrophobic surface: 525.529  Hydrophilic surface: 202.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.