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


PUBCHEM-ZINC03621438

 MMsINC code: MMs03024406
Type: Neutral
Formula: C22H27NO3
SMILES:   O(C)c1ccc(cc1)CC(C(OCC1N(CCC1)C)=O)c1ccccc1
InChI:   InChI=1/C22H27NO3/c1-23-14-6-9-19(23)16-26-22(24)21(18-7-4-3-5-8-18)15-17-10-12-20(25-2)13-11-17/h3-5,7-8,10-13,19,21H,6,9,14-16H2,1-2H3/t19-,21-/m0/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)=90.2554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -4.03266  SlogP: 3.65887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647023  Sterimol/B1: 2.55586  Sterimol/B2: 4.27983  Sterimol/B3: 4.8588
  Sterimol/B4: 6.03059  Sterimol/L: 18.7664 
 
 Surface and Volume Properties
  Accessible surface: 631.917  Positive charged surface: 478.72  Negative charged surface: 153.197  Volume: 364.375
  Hydrophobic surface: 589.075  Hydrophilic surface: 42.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03024407
PUBCHEM-ZINC03621438