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


ASINEX-ZINC04240776

 MMsINC code: MMs00321278
Type: Neutral
Formula: C25H26N2O4
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H26N2O4/c1-30-21-15-13-20(14-16-21)27(25(29)22-12-7-17-31-22)23(18-8-3-2-4-9-18)24(28)26-19-10-5-6-11-19/h2-4,7-9,12-17,19,23H,5-6,10-11H2,1H3,(H,26,28)/t23-/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)=148.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.94722  SlogP: 4.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153684  Sterimol/B1: 4.24143  Sterimol/B2: 4.87268  Sterimol/B3: 5.27662
  Sterimol/B4: 7.72719  Sterimol/L: 16.6283 
 
 Surface and Volume Properties
  Accessible surface: 664.366  Positive charged surface: 448.986  Negative charged surface: 215.38  Volume: 406.5
  Hydrophobic surface: 611.228  Hydrophilic surface: 53.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.