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


PHARMEK-ZINC01267211

 MMsINC code: MMs02619823
Type: Neutral
Formula: C22H28N2O4
SMILES:   O1CCCC1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCCC1
InChI:   InChI=1/C22H28N2O4/c1-27-18-10-9-15-12-16(21(25)23-19(15)13-18)14-24(17-6-3-2-4-7-17)22(26)20-8-5-11-28-20/h9-10,12-13,17,20H,2-8,11,14H2,1H3,(H,23,25)/t20-/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)=90.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.5079  SlogP: 3.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912323  Sterimol/B1: 2.65227  Sterimol/B2: 4.75568  Sterimol/B3: 5.03573
  Sterimol/B4: 7.32082  Sterimol/L: 17.0912 
 
 Surface and Volume Properties
  Accessible surface: 633.366  Positive charged surface: 468.41  Negative charged surface: 164.956  Volume: 376.875
  Hydrophobic surface: 538.703  Hydrophilic surface: 94.663
 
 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.