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


PUBCHEM-ZINC03679215

 MMsINC code: MMs03040470
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CC)c1cc(cc(C)c1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C
InChI:   InChI=1/C22H24N2O3/c1-4-27-18-10-12(2)9-13(3)19(18)21-20-15(11-17(24-21)22(25)26)14-7-5-6-8-16(14)23-20/h5-10,17,21,23-24H,4,11H2,1-3H3,(H,25,26)/t17-,21-/m1/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)=93.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.84124  SlogP: 3.96721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393067  Sterimol/B1: 2.48607  Sterimol/B2: 4.07032  Sterimol/B3: 8.29904
  Sterimol/B4: 8.37152  Sterimol/L: 14.5137 
 
 Surface and Volume Properties
  Accessible surface: 614.643  Positive charged surface: 391.893  Negative charged surface: 218.787  Volume: 359.125
  Hydrophobic surface: 483.008  Hydrophilic surface: 131.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.