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


IFLAB-ZINC02457558

MMsINC code: MMs01990669

Type: Neutral
Formula: C18H18N2O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C18H18N2O3/c21-17(14-6-8-15(9-7-14)18(22)23)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,23)

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)=152.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -3.26501  SlogP: 2.3472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660786  Sterimol/B1: 2.8157  Sterimol/B2: 3.33871  Sterimol/B3: 4.4178
  Sterimol/B4: 6.24824  Sterimol/L: 16.7587 
 
 Surface and Volume Properties
  Accessible surface: 546.007  Positive charged surface: 336.094  Negative charged surface: 209.913  Volume: 295.875
  Hydrophobic surface: 405.175  Hydrophilic surface: 140.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990670
IFLAB-ZINC02457558