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


COMGENEX-ZINC06734078

 MMsINC code: MMs01196876
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O2/c1-3-4-13-23-22(25)14-19(16-9-11-17(26-2)12-10-16)20-15-24-21-8-6-5-7-18(20)21/h5-12,15,19,24H,3-4,13-14H2,1-2H3,(H,23,25)/t19-/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)=74.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.50134  SlogP: 4.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997036  Sterimol/B1: 3.09186  Sterimol/B2: 4.05669  Sterimol/B3: 4.56178
  Sterimol/B4: 9.90957  Sterimol/L: 18.8663 
 
 Surface and Volume Properties
  Accessible surface: 663.056  Positive charged surface: 463.152  Negative charged surface: 196.635  Volume: 362.125
  Hydrophobic surface: 558.672  Hydrophilic surface: 104.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.