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


NCID-ZINC05539564

 MMsINC code: MMs02471255
Type: Neutral
Formula: C22H28N2O2
SMILES:   Oc1c(cc(cc1CN(C)C)C(=O)\C=C/c1ccc(cc1)C)CN(C)C
InChI:   InChI=1/C22H28N2O2/c1-16-6-8-17(9-7-16)10-11-21(25)18-12-19(14-23(2)3)22(26)20(13-18)15-24(4)5/h6-13,26H,14-15H2,1-5H3/b11-10-

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)=135.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -3.81838  SlogP: 4.25272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476538  Sterimol/B1: 3.34332  Sterimol/B2: 3.3596  Sterimol/B3: 5.78134
  Sterimol/B4: 6.82995  Sterimol/L: 16.8954 
 
 Surface and Volume Properties
  Accessible surface: 651.281  Positive charged surface: 508.273  Negative charged surface: 143.007  Volume: 370.875
  Hydrophobic surface: 601.646  Hydrophilic surface: 49.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02471256
NCID-ZINC05539564