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


COMGENEX-ZINC04346787

 MMsINC code: MMs01131847
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1)CCCOC)CC#C
InChI:   InChI=1/C22H30N2O3/c1-3-14-27-19-22(25)18-23(12-8-15-26-2)17-21-11-7-13-24(21)16-20-9-5-4-6-10-20/h1,4-7,9-11,13,22,25H,8,12,14-19H2,2H3/t22-/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)=98.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -2.71754  SlogP: 2.91841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134454  Sterimol/B1: 2.15576  Sterimol/B2: 3.43601  Sterimol/B3: 5.38369
  Sterimol/B4: 12.7634  Sterimol/L: 16.8605 
 
 Surface and Volume Properties
  Accessible surface: 706.314  Positive charged surface: 458.876  Negative charged surface: 247.439  Volume: 395.625
  Hydrophobic surface: 600.297  Hydrophilic surface: 106.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01131848
COMGENEX-ZINC04346787