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


IFLAB-ZINC04568703

 MMsINC code: MMs02059288
Type: Neutral
Formula: C22H31N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NC1CCCCCC1)c1cc2OCOc2cc1
InChI:   InChI=1/C22H31N3O5/c26-21(22(27)24-17-5-3-1-2-4-6-17)23-14-18(25-9-11-28-12-10-25)16-7-8-19-20(13-16)30-15-29-19/h7-8,13,17-18H,1-6,9-12,14-15H2,(H,23,26)(H,24,27)/t18-/m1/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)=168.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.506 g/mol  logS: -3.83441  SlogP: 1.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577686  Sterimol/B1: 2.95484  Sterimol/B2: 4.9108  Sterimol/B3: 5.35032
  Sterimol/B4: 5.74303  Sterimol/L: 20.4504 
 
 Surface and Volume Properties
  Accessible surface: 692.611  Positive charged surface: 525.778  Negative charged surface: 166.833  Volume: 397.125
  Hydrophobic surface: 539.425  Hydrophilic surface: 153.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059289
IFLAB-ZINC04568703