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


CHEMDIV-ZINC04730952

MMsINC code: MMs00945289

Type: Neutral
Formula: C17H22N2O3
SMILES:   O=C1N(CC(=O)N2CCC(CC2)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C17H22N2O3/c1-10-4-6-18(7-5-10)13(20)9-19-16(21)14-11-2-3-12(8-11)15(14)17(19)22/h2-3,10-12,14-15H,4-9H2,1H3/t11-,12+,14-,15-/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)=105.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -1.87386  SlogP: 1.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715343  Sterimol/B1: 3.08011  Sterimol/B2: 3.51579  Sterimol/B3: 3.68501
  Sterimol/B4: 4.96525  Sterimol/L: 16.3904 
 
 Surface and Volume Properties
  Accessible surface: 537.791  Positive charged surface: 377.688  Negative charged surface: 160.103  Volume: 291.625
  Hydrophobic surface: 382.158  Hydrophilic surface: 155.633
 
 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.