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


PUBCHEM-ZINC03600669

 MMsINC code: MMs03018802
Type: Neutral
Formula: C17H22N2O2
SMILES:   OC(=O)c1cc2c3c(n(c2cc1)CCCC)CCN(C3)C
InChI:   InChI=1/C17H22N2O2/c1-3-4-8-19-15-6-5-12(17(20)21)10-13(15)14-11-18(2)9-7-16(14)19/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,20,21)

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)=47.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.79063  SlogP: 3.66027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730861  Sterimol/B1: 2.08867  Sterimol/B2: 4.19296  Sterimol/B3: 6.57687
  Sterimol/B4: 7.11953  Sterimol/L: 14.0648 
 
 Surface and Volume Properties
  Accessible surface: 542.363  Positive charged surface: 398.589  Negative charged surface: 138.552  Volume: 291.375
  Hydrophobic surface: 409.634  Hydrophilic surface: 132.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.