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


CHEMDIV-ZINC03906741

 MMsINC code: MMs00919269
Type: Neutral
Formula: C22H24N2O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N(CCC)c1ccc(cc1)CC
InChI:   InChI=1/C22H24N2O3/c1-3-13-24(16-11-9-15(4-2)10-12-16)20(25)14-18-17-7-5-6-8-19(17)23-21(18)22(26)27/h5-12,23H,3-4,13-14H2,1-2H3,(H,26,27)

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)=75.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.24069  SlogP: 4.41414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17944  Sterimol/B1: 2.34153  Sterimol/B2: 3.25231  Sterimol/B3: 7.01342
  Sterimol/B4: 9.01286  Sterimol/L: 16.973 
 
 Surface and Volume Properties
  Accessible surface: 644.404  Positive charged surface: 404.725  Negative charged surface: 236.647  Volume: 364.75
  Hydrophobic surface: 473.673  Hydrophilic surface: 170.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00919270
CHEMDIV-ZINC03906741