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


PUBCHEM-ZINC01622306

 MMsINC code: MMs02816533
Type: Neutral
Formula: C22H20N2O3
SMILES:   OC(=O)\C=C\C(=O)N1c2c(CC1c1c3c(n(C)c1C)cccc3)cccc2
InChI:   InChI=1/C22H20N2O3/c1-14-22(16-8-4-6-10-18(16)23(14)2)19-13-15-7-3-5-9-17(15)24(19)20(25)11-12-21(26)27/h3-12,19H,13H2,1-2H3,(H,26,27)/b12-11+/t19-/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)=67.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.43171  SlogP: 4.21259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336683  Sterimol/B1: 2.32295  Sterimol/B2: 4.97604  Sterimol/B3: 6.55903
  Sterimol/B4: 7.53655  Sterimol/L: 13.5512 
 
 Surface and Volume Properties
  Accessible surface: 586.639  Positive charged surface: 349.667  Negative charged surface: 235.62  Volume: 348.625
  Hydrophobic surface: 468.051  Hydrophilic surface: 118.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02816535
PUBCHEM-ZINC01622306


MMs02816534
PUBCHEM-ZINC01622306