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


CHEMBLOCK-ZINC04192042

 MMsINC code: MMs00546457
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CC)c1cc2CNC(c3n(-c2cc1OCC)ccc3)c1cc(O)c(OC)cc1
InChI:   InChI=1/C23H26N2O4/c1-4-28-21-12-16-14-24-23(15-8-9-20(27-3)19(26)11-15)17-7-6-10-25(17)18(16)13-22(21)29-5-2/h6-13,23-24,26H,4-5,14H2,1-3H3/t23-/m0/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)=129.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -3.7733  SlogP: 4.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115048  Sterimol/B1: 2.55534  Sterimol/B2: 4.54993  Sterimol/B3: 4.81493
  Sterimol/B4: 9.27156  Sterimol/L: 18.338 
 
 Surface and Volume Properties
  Accessible surface: 692.779  Positive charged surface: 493.083  Negative charged surface: 199.696  Volume: 383.375
  Hydrophobic surface: 530.662  Hydrophilic surface: 162.117
 
 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


MMs00546458
CHEMBLOCK-ZINC04192042