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


IFLAB-ZINC04497571

 MMsINC code: MMs02055432
Type: Neutral
Formula: C23H20N2O4
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)c3cc4c(cc3)cccc4)CC1=O)cc2
InChI:   InChI=1/C23H20N2O4/c26-22-12-18(14-25(22)19-7-8-20-21(13-19)29-10-9-28-20)24-23(27)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11,13,18H,9-10,12,14H2,(H,24,27)/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)=105.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.57969  SlogP: 3.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483199  Sterimol/B1: 2.77657  Sterimol/B2: 3.84724  Sterimol/B3: 4.47007
  Sterimol/B4: 7.65422  Sterimol/L: 19.9395 
 
 Surface and Volume Properties
  Accessible surface: 656.251  Positive charged surface: 400.879  Negative charged surface: 244.301  Volume: 361.25
  Hydrophobic surface: 567.066  Hydrophilic surface: 89.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.