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


ENAMINE-ZINC06848946

 MMsINC code: MMs01705159
Type: Neutral
Formula: C21H24N2O5
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)C(OCC(=O)N1CC(CC(C1)C)C)=O
InChI:   InChI=1/C21H24N2O5/c1-14-10-15(2)12-23(11-14)19(24)13-28-21(26)16-5-7-17(8-6-16)22-20(25)18-4-3-9-27-18/h3-9,14-15H,10-13H2,1-2H3,(H,22,25)/t14-,15-/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)=86.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.71244  SlogP: 3.1932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205924  Sterimol/B1: 2.24098  Sterimol/B2: 2.96062  Sterimol/B3: 5.01971
  Sterimol/B4: 5.82214  Sterimol/L: 22.493 
 
 Surface and Volume Properties
  Accessible surface: 677.441  Positive charged surface: 421.529  Negative charged surface: 255.912  Volume: 365.125
  Hydrophobic surface: 514.864  Hydrophilic surface: 162.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.