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


AURORAFEINCHEMIE-ZINC02101355

 MMsINC code: MMs00449903
Type: Neutral
Formula: C22H29NO3
SMILES:   O1C2C(CCC1(C#CCN1CCOCC1)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/t18-,20-,22-/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)=142.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.42825  SlogP: 3.51511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924461  Sterimol/B1: 2.47795  Sterimol/B2: 3.35941  Sterimol/B3: 5.57615
  Sterimol/B4: 7.53333  Sterimol/L: 16.6134 
 
 Surface and Volume Properties
  Accessible surface: 618.279  Positive charged surface: 468.214  Negative charged surface: 150.065  Volume: 358.125
  Hydrophobic surface: 521.643  Hydrophilic surface: 96.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00449904
AURORAFEINCHEMIE-ZINC02101355