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


IBS-ZINC05163875

 MMsINC code: MMs01926419
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(CCCC)c1ccc(cc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C23H26N2O5/c1-3-4-13-30-18-9-7-16(8-10-18)21(26)19-20(17-6-5-11-24-15-17)25(12-14-29-2)23(28)22(19)27/h5-11,15,20,26H,3-4,12-14H2,1-2H3/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)=108.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.84168  SlogP: 3.4241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661896  Sterimol/B1: 4.07419  Sterimol/B2: 4.61225  Sterimol/B3: 4.96151
  Sterimol/B4: 7.13672  Sterimol/L: 20.1254 
 
 Surface and Volume Properties
  Accessible surface: 711.614  Positive charged surface: 507.218  Negative charged surface: 204.396  Volume: 395.25
  Hydrophobic surface: 576.581  Hydrophilic surface: 135.033
 
 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:


MMs01926415
IBS-ZINC05163875