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


IBS-ZINC01795912

 MMsINC code: MMs01775287
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCCO
InChI:   InChI=1/C23H25N3O5/c1-26-14-16(17-6-4-5-7-19(17)26)12-18(23(29)24-10-11-27)25-22(28)15-8-9-20(30-2)21(13-15)31-3/h4-9,12-14,27H,10-11H2,1-3H3,(H,24,29)(H,25,28)/b18-12-

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)=147.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.12498  SlogP: 2.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799138  Sterimol/B1: 3.54023  Sterimol/B2: 4.117  Sterimol/B3: 4.97187
  Sterimol/B4: 10.0893  Sterimol/L: 17.3809 
 
 Surface and Volume Properties
  Accessible surface: 715.287  Positive charged surface: 506.797  Negative charged surface: 203.296  Volume: 402
  Hydrophobic surface: 571.914  Hydrophilic surface: 143.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.