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


PUBCHEM-ZINC03678567

MMsINC code: MMs03040080

Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C)c1cc(C)c(OC)cc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O4/c1-12-9-19(27-3)15(11-18(12)26-2)21-20-14(10-17(24-21)22(25)28-4)13-7-5-6-8-16(13)23-20/h5-9,11,17,21,23-24H,10H2,1-4H3/t17-,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)=113.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.18937  SlogP: 3.36569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342562  Sterimol/B1: 5.07372  Sterimol/B2: 5.46878  Sterimol/B3: 5.5305
  Sterimol/B4: 5.83724  Sterimol/L: 14.2 
 
 Surface and Volume Properties
  Accessible surface: 649.163  Positive charged surface: 491.59  Negative charged surface: 153.29  Volume: 363.875
  Hydrophobic surface: 594.471  Hydrophilic surface: 54.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03040081
PUBCHEM-ZINC03678567