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


ASINEX-ZINC04537062

 MMsINC code: MMs00349817
Type: Tautomer
Formula: C22H24N2O5
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C22H24N2O5/c1-3-11-29-17-8-4-6-15(13-17)20(25)18-19(16-7-5-9-23-14-16)24(10-12-28-2)22(27)21(18)26/h4-9,13-14,19,25H,3,10-12H2,1-2H3/b20-18-/t19-/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)=95.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.32646  SlogP: 3.034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223065  Sterimol/B1: 4.89942  Sterimol/B2: 4.94327  Sterimol/B3: 5.41723
  Sterimol/B4: 7.21002  Sterimol/L: 15.2946 
 
 Surface and Volume Properties
  Accessible surface: 639.497  Positive charged surface: 458.721  Negative charged surface: 180.776  Volume: 379.875
  Hydrophobic surface: 488.286  Hydrophilic surface: 151.211
 
 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:


MMs00349816
ASINEX-ZINC04537062