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


COMGENEX-ZINC06771537

 MMsINC code: MMs01204489
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1CC(N(C(=O)C(C)C)C12CC(CCC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C18H32N2O3/c1-6-14(5)19-16(21)15-11-23-18(9-7-8-13(4)10-18)20(15)17(22)12(2)3/h12-15H,6-11H2,1-5H3,(H,19,21)/t13-,14+,15+,18-/m0/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)=48.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -3.43058  SlogP: 2.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212304  Sterimol/B1: 2.2066  Sterimol/B2: 3.99682  Sterimol/B3: 4.7523
  Sterimol/B4: 9.67847  Sterimol/L: 13.2928 
 
 Surface and Volume Properties
  Accessible surface: 589.266  Positive charged surface: 439.492  Negative charged surface: 149.774  Volume: 341.125
  Hydrophobic surface: 455.298  Hydrophilic surface: 133.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.