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


IFLAB-ZINC04851171

 MMsINC code: MMs02065115
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(CC(=O)N(C(C)C)C(C)C)c1c2c(ccc1)C(=O)NCC2
InChI:   InChI=1/C17H24N2O3/c1-11(2)19(12(3)4)16(20)10-22-15-7-5-6-14-13(15)8-9-18-17(14)21/h5-7,11-12H,8-10H2,1-4H3,(H,18,21)

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)=103.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -3.14068  SlogP: 1.99667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679178  Sterimol/B1: 2.40621  Sterimol/B2: 3.76295  Sterimol/B3: 5.25432
  Sterimol/B4: 6.01864  Sterimol/L: 15.5103 
 
 Surface and Volume Properties
  Accessible surface: 543.672  Positive charged surface: 360.947  Negative charged surface: 182.725  Volume: 303.75
  Hydrophobic surface: 368.465  Hydrophilic surface: 175.207
 
 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.