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


CHEMDIV-ZINC04730943

 MMsINC code: MMs00945282
Type: Neutral
Formula: C17H22N2O3
SMILES:   O=C1N(CC(=O)N2CCCCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H22N2O3/c20-13(18-7-3-1-2-4-8-18)10-19-16(21)14-11-5-6-12(9-11)15(14)17(19)22/h5-6,11-12,14-15H,1-4,7-10H2/t11-,12+,14-,15+

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)=66.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -1.56041  SlogP: 1.1961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104255  Sterimol/B1: 2.68933  Sterimol/B2: 3.42753  Sterimol/B3: 4.70689
  Sterimol/B4: 5.42089  Sterimol/L: 14.762 
 
 Surface and Volume Properties
  Accessible surface: 515.053  Positive charged surface: 375.432  Negative charged surface: 139.621  Volume: 289.5
  Hydrophobic surface: 413.27  Hydrophilic surface: 101.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.