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


IBS-ZINC04734754

 MMsINC code: MMs01890905
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1cc(cc(OC)c1O)C1n2c3c(nc2NC(C)=C1C(OC(C)C)=O)cccc3
InChI:   InChI=1/C23H25N3O5/c1-12(2)31-22(28)19-13(3)24-23-25-15-8-6-7-9-16(15)26(23)20(19)14-10-17(29-4)21(27)18(11-14)30-5/h6-12,20,27H,1-5H3,(H,24,25)/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)=100.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.40325  SlogP: 4.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.443582  Sterimol/B1: 2.45155  Sterimol/B2: 4.97667  Sterimol/B3: 6.70368
  Sterimol/B4: 9.68459  Sterimol/L: 15.2463 
 
 Surface and Volume Properties
  Accessible surface: 676.803  Positive charged surface: 465.471  Negative charged surface: 211.332  Volume: 397.75
  Hydrophobic surface: 497.638  Hydrophilic surface: 179.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.