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


ANALYTICONDISCOVERY-ZINC04260842

 MMsINC code: MMs00034825
Type: Neutral
Formula: C24H27N5O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(n2nnc(c2)CN(C)C)C1
InChI:   InChI=1/C24H27N5O5/c1-28(2)12-17-13-29(27-26-17)20-14-31-23-21(15-32-22(20)23)34-24(30)25-16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h3-11,13,20-23H,12,14-15H2,1-2H3,(H,25,30)/t20-,21+,22+,23+/m0/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)=129.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.51 g/mol  logS: -3.69848  SlogP: 3.4499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221801  Sterimol/B1: 3.61219  Sterimol/B2: 3.8554  Sterimol/B3: 4.14974
  Sterimol/B4: 4.78279  Sterimol/L: 25.6174 
 
 Surface and Volume Properties
  Accessible surface: 785.498  Positive charged surface: 552.802  Negative charged surface: 232.696  Volume: 431.375
  Hydrophobic surface: 645.358  Hydrophilic surface: 140.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00034826
ANALYTICONDISCOVERY-ZINC04260842