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


IFLAB-ZINC03911883

 MMsINC code: MMs02006919
Type: Neutral
Formula: C22H24N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)c1cc(C)c(cc1)C)ccc(C)c2C
InChI:   InChI=1/C22H24N2O2/c1-13-5-8-18(11-15(13)3)21(25)23-10-9-19-12-17-7-6-14(2)16(4)20(17)24-22(19)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,25)(H,24,26)

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)=89.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.48046  SlogP: 4.14655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398099  Sterimol/B1: 3.18558  Sterimol/B2: 3.63441  Sterimol/B3: 4.46799
  Sterimol/B4: 4.65544  Sterimol/L: 20.6186 
 
 Surface and Volume Properties
  Accessible surface: 643.693  Positive charged surface: 388.551  Negative charged surface: 249.736  Volume: 354.5
  Hydrophobic surface: 537.253  Hydrophilic surface: 106.44
 
 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.