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


ENAMINE-ZINC06938035

 MMsINC code: MMs01714034
Type: Neutral
Formula: C21H26N2O5
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)CCN1C(=O)C2C(CCCC2)C1=O)C
InChI:   InChI=1/C21H26N2O5/c1-22(13-14-6-7-17-18(12-14)28-11-10-27-17)19(24)8-9-23-20(25)15-4-2-3-5-16(15)21(23)26/h6-7,12,15-16H,2-5,8-11,13H2,1H3/t15-,16-/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)=52.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -3.25505  SlogP: 2.2479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628208  Sterimol/B1: 1.97932  Sterimol/B2: 2.87807  Sterimol/B3: 6.18134
  Sterimol/B4: 6.24913  Sterimol/L: 19.2281 
 
 Surface and Volume Properties
  Accessible surface: 657.882  Positive charged surface: 491.793  Negative charged surface: 166.089  Volume: 368.125
  Hydrophobic surface: 539.119  Hydrophilic surface: 118.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.