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


PUBCHEM-ZINC04489863

 MMsINC code: MMs03125819
Type: Neutral
Formula: C22H27N3O4
SMILES:   O1N=C(CC1CN(Cc1cc(OC)ccc1)C(=O)NCC)c1ccccc1OC
InChI:   InChI=1/C22H27N3O4/c1-4-23-22(26)25(14-16-8-7-9-17(12-16)27-2)15-18-13-20(24-29-18)19-10-5-6-11-21(19)28-3/h5-12,18H,4,13-15H2,1-3H3,(H,23,26)/t18-/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)=81.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.05177  SlogP: 3.6949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775215  Sterimol/B1: 2.4332  Sterimol/B2: 4.28916  Sterimol/B3: 4.37849
  Sterimol/B4: 10.1799  Sterimol/L: 19.9614 
 
 Surface and Volume Properties
  Accessible surface: 703.344  Positive charged surface: 510.923  Negative charged surface: 192.421  Volume: 391.375
  Hydrophobic surface: 605.832  Hydrophilic surface: 97.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.