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


IFLAB-ZINC04568797

 MMsINC code: MMs02059386
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc(ccc1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H24N2O4/c1-15-3-2-4-17(11-15)21(24)22-13-18(23-7-9-25-10-8-23)16-5-6-19-20(12-16)27-14-26-19/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,22,24)/t18-/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)=115.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.9173  SlogP: 2.62252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768521  Sterimol/B1: 3.35816  Sterimol/B2: 3.98656  Sterimol/B3: 4.42564
  Sterimol/B4: 9.26025  Sterimol/L: 16.8289 
 
 Surface and Volume Properties
  Accessible surface: 632.724  Positive charged surface: 447.315  Negative charged surface: 185.409  Volume: 355.875
  Hydrophobic surface: 523.441  Hydrophilic surface: 109.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02059387
IFLAB-ZINC04568797