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


ASINEX-ZINC04632423

 MMsINC code: MMs00356841
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCCOC(C)C)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C23H26N2O5/c1-15(2)30-12-6-11-25-20(17-8-5-10-24-14-17)19(22(27)23(25)28)21(26)16-7-4-9-18(13-16)29-3/h4-5,7-10,13-15,20,26H,6,11-12H2,1-3H3/b21-19+/t20-/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)=110.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.65367  SlogP: 3.4225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508599  Sterimol/B1: 3.24049  Sterimol/B2: 4.146  Sterimol/B3: 4.88042
  Sterimol/B4: 5.90892  Sterimol/L: 19.7472 
 
 Surface and Volume Properties
  Accessible surface: 708.204  Positive charged surface: 500.987  Negative charged surface: 207.217  Volume: 396.125
  Hydrophobic surface: 541.699  Hydrophilic surface: 166.505
 
 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:


MMs00356838
ASINEX-ZINC04632423