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


IBS-ZINC05423237

 MMsINC code: MMs01945958
Type: Neutral
Formula: C23H25N3O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1[nH]c2cc(OC)c(OC)cc2c1
InChI:   InChI=1/C23H25N3O5/c1-28-20-11-16-10-18(24-17(16)12-21(20)29-2)23(27)26-7-5-25(6-8-26)13-15-3-4-19-22(9-15)31-14-30-19/h3-4,9-12,24H,5-8,13-14H2,1-2H3

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)=143.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -3.73833  SlogP: 3.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497645  Sterimol/B1: 2.62524  Sterimol/B2: 4.86638  Sterimol/B3: 5.87021
  Sterimol/B4: 6.42353  Sterimol/L: 20.0497 
 
 Surface and Volume Properties
  Accessible surface: 704.461  Positive charged surface: 527.58  Negative charged surface: 171.486  Volume: 394.875
  Hydrophobic surface: 575.597  Hydrophilic surface: 128.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01945959
IBS-ZINC05423237