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


CHEMDIV-ZINC05339894

 MMsINC code: MMs00995739
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(CCCOC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C23H25N3O5/c1-29-12-6-11-26-22(14-9-10-17(30-2)18(13-14)31-3)19-20(24-25-21(19)23(26)28)15-7-4-5-8-16(15)27/h4-5,7-10,13,22,27H,6,11-12H2,1-3H3,(H,24,25)/t22-/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)=144.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.38268  SlogP: 3.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254407  Sterimol/B1: 3.28564  Sterimol/B2: 5.11407  Sterimol/B3: 6.17801
  Sterimol/B4: 8.01999  Sterimol/L: 16.9377 
 
 Surface and Volume Properties
  Accessible surface: 682.741  Positive charged surface: 503.521  Negative charged surface: 179.22  Volume: 398.875
  Hydrophobic surface: 510.922  Hydrophilic surface: 171.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.