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


PUBCHEM-ZINC03762317

 MMsINC code: MMs03073939
Type: Neutral
Formula: C17H20N2O2
SMILES:   OC(=O)C1CCN(CC1)C(C)c1cc2c(cc1)cncc2
InChI:   InChI=1/C17H20N2O2/c1-12(19-8-5-13(6-9-19)17(20)21)14-2-3-16-11-18-7-4-15(16)10-14/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,20,21)/t12-/m0/s1

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)=52.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -2.50798  SlogP: 3.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108437  Sterimol/B1: 2.1133  Sterimol/B2: 3.10272  Sterimol/B3: 4.58661
  Sterimol/B4: 7.16875  Sterimol/L: 16.0044 
 
 Surface and Volume Properties
  Accessible surface: 516.658  Positive charged surface: 370.654  Negative charged surface: 135.861  Volume: 280.125
  Hydrophobic surface: 389.769  Hydrophilic surface: 126.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.