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


CHEMDIV-ZINC06873386

 MMsINC code: MMs01050303
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C22H24N2O4/c1-14(2)12-19(24-13-15-8-4-5-9-16(15)21(24)26)20(25)23-18-11-7-6-10-17(18)22(27)28-3/h4-11,14,19H,12-13H2,1-3H3,(H,23,25)/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)=113.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.485  SlogP: 3.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155912  Sterimol/B1: 2.27173  Sterimol/B2: 2.32936  Sterimol/B3: 6.82962
  Sterimol/B4: 9.10906  Sterimol/L: 16.5202 
 
 Surface and Volume Properties
  Accessible surface: 655.882  Positive charged surface: 428.212  Negative charged surface: 227.67  Volume: 369.5
  Hydrophobic surface: 544.582  Hydrophilic surface: 111.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.