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


COMGENEX-ZINC06776766

MMsINC code: MMs01209029

Type: Neutral
Formula: C22H30N2O5
SMILES:   O1CCCC1CNC(=O)C1N(C(=O)c2cc(OC)ccc2)C2(OC1)CCCCC2
InChI:   InChI=1/C22H30N2O5/c1-27-17-8-5-7-16(13-17)21(26)24-19(15-29-22(24)10-3-2-4-11-22)20(25)23-14-18-9-6-12-28-18/h5,7-8,13,18-19H,2-4,6,9-12,14-15H2,1H3,(H,23,25)/t18-,19+/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)=302.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -4.16157  SlogP: 2.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855041  Sterimol/B1: 2.50138  Sterimol/B2: 3.55487  Sterimol/B3: 4.03327
  Sterimol/B4: 10.5083  Sterimol/L: 16.3076 
 
 Surface and Volume Properties
  Accessible surface: 633.596  Positive charged surface: 496.722  Negative charged surface: 136.874  Volume: 377.5
  Hydrophobic surface: 581.906  Hydrophilic surface: 51.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.