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


PUBCHEM-ZINC00477176

MMsINC code: MMs02688491

Type: Neutral
Formula: C22H22N2O2
SMILES:   O1CCCC1C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C
InChI:   InChI=1/C22H22N2O2/c1-15(21-12-7-13-26-21)23-22(25)18-14-20(16-8-3-2-4-9-16)24-19-11-6-5-10-17(18)19/h2-6,8-11,14-15,21H,7,12-13H2,1H3,(H,23,25)/t15-,21+/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)=101.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -5.53696  SlogP: 4.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301524  Sterimol/B1: 2.16972  Sterimol/B2: 4.59509  Sterimol/B3: 5.72066
  Sterimol/B4: 8.33387  Sterimol/L: 15.7439 
 
 Surface and Volume Properties
  Accessible surface: 623.368  Positive charged surface: 378.425  Negative charged surface: 234.686  Volume: 346.5
  Hydrophobic surface: 552.347  Hydrophilic surface: 71.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.