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


ASINEX-ZINC04953559

 MMsINC code: MMs00412304
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(CCCC)c1ccc(cc1C)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C24H28N2O5/c1-4-5-12-31-19-9-8-17(14-16(19)2)22(27)20-21(18-7-6-10-25-15-18)26(11-13-30-3)24(29)23(20)28/h6-10,14-15,21,27H,4-5,11-13H2,1-3H3/b22-20+/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)=112.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.00215  SlogP: 3.73252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110284  Sterimol/B1: 3.6667  Sterimol/B2: 5.54367  Sterimol/B3: 6.3192
  Sterimol/B4: 6.43359  Sterimol/L: 20.017 
 
 Surface and Volume Properties
  Accessible surface: 736.518  Positive charged surface: 532.79  Negative charged surface: 203.728  Volume: 412.5
  Hydrophobic surface: 608.586  Hydrophilic surface: 127.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs00412301
ASINEX-ZINC04953559