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


IBS-ZINC02228739

 MMsINC code: MMs01809526
Type: Neutral
Formula: C25H27N3O6
SMILES:   O1CCCC1CN1C(c2c(n[nH]c2-c2ccccc2O)C1=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C25H27N3O6/c1-31-18-11-14(12-19(32-2)24(18)33-3)23-20-21(16-8-4-5-9-17(16)29)26-27-22(20)25(30)28(23)13-15-7-6-10-34-15/h4-5,8-9,11-12,15,23,29H,6-7,10,13H2,1-3H3,(H,26,27)/t15-,23-/m1/s1

Download   format file 
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)=171.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.506 g/mol  logS: -4.78367  SlogP: 3.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306693  Sterimol/B1: 2.38306  Sterimol/B2: 5.62123  Sterimol/B3: 6.54525
  Sterimol/B4: 8.90611  Sterimol/L: 15.4898 
 
 Surface and Volume Properties
  Accessible surface: 726.42  Positive charged surface: 565.569  Negative charged surface: 160.852  Volume: 435
  Hydrophobic surface: 561.613  Hydrophilic surface: 164.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.