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


IFLAB-ZINC02457556

 MMsINC code: MMs01990667
Type: Neutral
Formula: C18H18N2O3
SMILES:   OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C18H18N2O3/c21-17(14-5-4-6-15(13-14)18(22)23)20-11-9-19(10-12-20)16-7-2-1-3-8-16/h1-8,13H,9-12H2,(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)=149.676 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: 0.0910006  Sterimol/B1: 3.14479  Sterimol/B2: 3.46795  Sterimol/B3: 4.57809
  Sterimol/B4: 6.25711  Sterimol/L: 15.6645 
 
 Surface and Volume Properties
  Accessible surface: 545.331  Positive charged surface: 333.884  Negative charged surface: 211.447  Volume: 296.125
  Hydrophobic surface: 406.84  Hydrophilic surface: 138.491
 
 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


MMs01990668
IFLAB-ZINC02457556