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


COMGENEX-ZINC06728349

 MMsINC code: MMs01196386
Type: Neutral
Formula: C23H28N2O3
SMILES:   O1CCCC1C(=O)N(Cc1c(noc1C)-c1ccccc1)CC1CCC=CC1
InChI:   InChI=1/C23H28N2O3/c1-17-20(22(24-28-17)19-11-6-3-7-12-19)16-25(15-18-9-4-2-5-10-18)23(26)21-13-8-14-27-21/h2-4,6-7,11-12,18,21H,5,8-10,13-16H2,1H3/t18-,21+/m1/s1

Download   format file 
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)=112.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.48501  SlogP: 4.78032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194415  Sterimol/B1: 2.9514  Sterimol/B2: 3.30661  Sterimol/B3: 5.8015
  Sterimol/B4: 8.4563  Sterimol/L: 14.7049 
 
 Surface and Volume Properties
  Accessible surface: 607.613  Positive charged surface: 391.735  Negative charged surface: 215.878  Volume: 380.875
  Hydrophobic surface: 518.287  Hydrophilic surface: 89.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.