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


ENAMINE-ZINC06849027

 MMsINC code: MMs01705183
Type: Neutral
Formula: C21H24N2O5
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)C(OCC(=O)N1CCCCC1CC)=O
InChI:   InChI=1/C21H24N2O5/c1-2-17-6-3-4-12-23(17)19(24)14-28-21(26)15-8-10-16(11-9-15)22-20(25)18-7-5-13-27-18/h5,7-11,13,17H,2-4,6,12,14H2,1H3,(H,22,25)/t17-/m0/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)=104.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.83788  SlogP: 3.4798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150917  Sterimol/B1: 2.44828  Sterimol/B2: 3.07312  Sterimol/B3: 3.21037
  Sterimol/B4: 7.685  Sterimol/L: 21.8234 
 
 Surface and Volume Properties
  Accessible surface: 682.945  Positive charged surface: 430.772  Negative charged surface: 252.173  Volume: 364.5
  Hydrophobic surface: 547.769  Hydrophilic surface: 135.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.