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


CHEMDIV-ZINC02922690

 MMsINC code: MMs00891584
Type: Neutral
Formula: C22H29NO3
SMILES:   O1CCN(CC1)CC(C(O)(C)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-3-26-20-11-9-19(10-12-20)22(2,24)21(18-7-5-4-6-8-18)17-23-13-15-25-16-14-23/h4-12,21,24H,3,13-17H2,1-2H3/t21-,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)=134.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -3.754  SlogP: 3.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183383  Sterimol/B1: 3.87721  Sterimol/B2: 4.29948  Sterimol/B3: 6.32048
  Sterimol/B4: 6.50164  Sterimol/L: 17.2331 
 
 Surface and Volume Properties
  Accessible surface: 622.707  Positive charged surface: 461.687  Negative charged surface: 161.02  Volume: 364.875
  Hydrophobic surface: 544.54  Hydrophilic surface: 78.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00891585
CHEMDIV-ZINC02922690