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


ASINEX-ZINC02270149

MMsINC code: MMs00266888

Type: Neutral
Formula: C22H27NO3
SMILES:   o1c2c(nc1-c1ccc(OC)cc1)c(cc(C(C)(C)C)c2O)C(C)(C)C
InChI:   InChI=1/C22H27NO3/c1-21(2,3)15-12-16(22(4,5)6)18(24)19-17(15)23-20(26-19)13-8-10-14(25-7)11-9-13/h8-12,24H,1-7H3

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)=123.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -7.80124  SlogP: 5.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462118  Sterimol/B1: 2.56659  Sterimol/B2: 3.61215  Sterimol/B3: 3.69798
  Sterimol/B4: 8.06672  Sterimol/L: 18.3271 
 
 Surface and Volume Properties
  Accessible surface: 626.974  Positive charged surface: 428.591  Negative charged surface: 198.383  Volume: 362.125
  Hydrophobic surface: 461.223  Hydrophilic surface: 165.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.