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


PUBCHEM-ZINC05986336

 MMsINC code: MMs03478570
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C(NC(=O)c1cc(OC)ccc1)CO
InChI:   InChI=1/C22H27N3O5/c1-29-17-7-5-6-16(14-17)21(27)23-18(15-26)22(28)25-12-10-24(11-13-25)19-8-3-4-9-20(19)30-2/h3-9,14,18,26H,10-13,15H2,1-2H3,(H,23,27)/t18-/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)=187.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.3664  SlogP: 1.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481878  Sterimol/B1: 2.59856  Sterimol/B2: 4.43168  Sterimol/B3: 5.17247
  Sterimol/B4: 5.73132  Sterimol/L: 21.7539 
 
 Surface and Volume Properties
  Accessible surface: 710.108  Positive charged surface: 519.43  Negative charged surface: 190.678  Volume: 396.375
  Hydrophobic surface: 578.164  Hydrophilic surface: 131.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.