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


ENAMINE-ZINC04996492

 MMsINC code: MMs01573593
Type: Neutral
Formula: C23H22N2O5
SMILES:   o1cccc1C(=O)Nc1cc(ccc1C)C(OC(C(=O)NCc1ccccc1)C)=O
InChI:   InChI=1/C23H22N2O5/c1-15-10-11-18(13-19(15)25-22(27)20-9-6-12-29-20)23(28)30-16(2)21(26)24-14-17-7-4-3-5-8-17/h3-13,16H,14H2,1-2H3,(H,24,26)(H,25,27)/t16-/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)=90.4579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.91632  SlogP: 3.96842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329395  Sterimol/B1: 2.47071  Sterimol/B2: 3.58174  Sterimol/B3: 4.45728
  Sterimol/B4: 8.85158  Sterimol/L: 22.3931 
 
 Surface and Volume Properties
  Accessible surface: 735.474  Positive charged surface: 409.822  Negative charged surface: 325.653  Volume: 384.5
  Hydrophobic surface: 595.315  Hydrophilic surface: 140.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.