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


COMGENEX-ZINC04780591

 MMsINC code: MMs01159661
Type: Neutral
Formula: C16H26N2O3
SMILES:   o1cc(cc1)C(=O)N(CCCC)CCC(=O)NCC(C)C
InChI:   InChI=1/C16H26N2O3/c1-4-5-8-18(16(20)14-7-10-21-12-14)9-6-15(19)17-11-13(2)3/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(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)=60.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.85311  SlogP: 2.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559967  Sterimol/B1: 2.34012  Sterimol/B2: 2.58361  Sterimol/B3: 4.01272
  Sterimol/B4: 9.37739  Sterimol/L: 16.6367 
 
 Surface and Volume Properties
  Accessible surface: 589.416  Positive charged surface: 380.321  Negative charged surface: 209.094  Volume: 306.625
  Hydrophobic surface: 446.014  Hydrophilic surface: 143.402
 
 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.