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


PUBCHEM-ZINC06547366

 MMsINC code: MMs03790563
Type: Neutral
Formula: C22H22N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1cc(ccc1)C)c1c2c(ncc1)cccc2
InChI:   InChI=1/C22H22N2O2/c1-15-6-4-7-16(14-15)21(24-13-5-10-20(24)22(25)26)18-11-12-23-19-9-3-2-8-17(18)19/h2-4,6-9,11-12,14,20-21H,5,10,13H2,1H3,(H,25,26)/t20-,21-/m1/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)=125.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -4.63491  SlogP: 4.27712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33836  Sterimol/B1: 2.3602  Sterimol/B2: 2.86375  Sterimol/B3: 5.92864
  Sterimol/B4: 9.80673  Sterimol/L: 11.9533 
 
 Surface and Volume Properties
  Accessible surface: 561.177  Positive charged surface: 377.118  Negative charged surface: 182.802  Volume: 341.5
  Hydrophobic surface: 488.914  Hydrophilic surface: 72.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.