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


ENAMINE-ZINC06609117

 MMsINC code: MMs01685920
Type: Neutral
Formula: C23H30N2O4
SMILES:   O1CCN(CC1)C(CNC(=O)Cc1ccc(OCC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H30N2O4/c1-3-29-21-8-4-18(5-9-21)16-23(26)24-17-22(25-12-14-28-15-13-25)19-6-10-20(27-2)11-7-19/h4-11,22H,3,12-17H2,1-2H3,(H,24,26)/t22-/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)=139.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.97772  SlogP: 2.92157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06674  Sterimol/B1: 4.13556  Sterimol/B2: 4.38279  Sterimol/B3: 4.65052
  Sterimol/B4: 7.54728  Sterimol/L: 20.2815 
 
 Surface and Volume Properties
  Accessible surface: 725.318  Positive charged surface: 547.004  Negative charged surface: 178.314  Volume: 400.75
  Hydrophobic surface: 635.226  Hydrophilic surface: 90.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01685921
ENAMINE-ZINC06609117