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


CHEMBRIDGE-ZINC04120301

 MMsINC code: MMs00762099
Type: Neutral
Formula: C17H22N2O3
SMILES:   O=C1N(CCC(=O)N2CCCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H22N2O3/c20-13(18-7-2-1-3-8-18)6-9-19-16(21)14-11-4-5-12(10-11)15(14)17(19)22/h4-5,11-12,14-15H,1-3,6-10H2/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)=42.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -1.24056  SlogP: 1.1961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676716  Sterimol/B1: 3.27005  Sterimol/B2: 3.64887  Sterimol/B3: 4.15859
  Sterimol/B4: 4.7946  Sterimol/L: 15.9957 
 
 Surface and Volume Properties
  Accessible surface: 533.514  Positive charged surface: 396.012  Negative charged surface: 137.502  Volume: 290.875
  Hydrophobic surface: 421.447  Hydrophilic surface: 112.067
 
 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.