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


COMGENEX-ZINC04880465

MMsINC code: MMs01165798

Type: Neutral
Formula: C18H30N2O4
SMILES:   o1c(C)c(cc1C)C(=O)N(CC(C)C)CCC(=O)NCCCOC
InChI:   InChI=1/C18H30N2O4/c1-13(2)12-20(9-7-17(21)19-8-6-10-23-5)18(22)16-11-14(3)24-15(16)4/h11,13H,6-10,12H2,1-5H3,(H,19,21)

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)=80.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -2.7801  SlogP: 2.53744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462847  Sterimol/B1: 2.47262  Sterimol/B2: 2.56429  Sterimol/B3: 4.63982
  Sterimol/B4: 9.72665  Sterimol/L: 18.1448 
 
 Surface and Volume Properties
  Accessible surface: 651.551  Positive charged surface: 477.422  Negative charged surface: 174.129  Volume: 349.625
  Hydrophobic surface: 536.505  Hydrophilic surface: 115.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.