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


CHEMDIV-ZINC00896512

 MMsINC code: MMs00859104
Type: Neutral
Formula: C23H25N5O5
SMILES:   O1c2c(OCC1C(=O)N1CCN(CC1)c1nc(N)c3cc(OC)c(OC)cc3n1)cccc2
InChI:   InChI=1/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/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)=167.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.483 g/mol  logS: -5.05583  SlogP: 1.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470054  Sterimol/B1: 2.51378  Sterimol/B2: 4.65198  Sterimol/B3: 5.74629
  Sterimol/B4: 6.94267  Sterimol/L: 21.6292 
 
 Surface and Volume Properties
  Accessible surface: 732.698  Positive charged surface: 551.711  Negative charged surface: 175.451  Volume: 408.5
  Hydrophobic surface: 560.017  Hydrophilic surface: 172.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.