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


COMGENEX-ZINC00329689

 MMsINC code: MMs01124024
Type: Neutral
Formula: C16H24N2O3
SMILES:   o1cc(cc1)C(=O)N(CCC(=O)NC1CCCCC1)CC
InChI:   InChI=1/C16H24N2O3/c1-2-18(16(20)13-9-11-21-12-13)10-8-15(19)17-14-6-4-3-5-7-14/h9,11-12,14H,2-8,10H2,1H3,(H,17,19)

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)=62.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.87651  SlogP: 2.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342943  Sterimol/B1: 2.25704  Sterimol/B2: 2.93845  Sterimol/B3: 3.31457
  Sterimol/B4: 6.86271  Sterimol/L: 18.0245 
 
 Surface and Volume Properties
  Accessible surface: 552.591  Positive charged surface: 364.908  Negative charged surface: 187.683  Volume: 295.375
  Hydrophobic surface: 447.082  Hydrophilic surface: 105.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.