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


IFLAB-ZINC00671886

 MMsINC code: MMs01979842
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NC1CCCCC1NC(=O)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H26N2O2/c25-21(15-17-9-3-1-4-10-17)23-19-13-7-8-14-20(19)24-22(26)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,23,25)(H,24,26)/t19-,20-/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)=71.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.55034  SlogP: 3.01534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644388  Sterimol/B1: 2.67826  Sterimol/B2: 2.90073  Sterimol/B3: 4.2525
  Sterimol/B4: 8.75426  Sterimol/L: 18.6406 
 
 Surface and Volume Properties
  Accessible surface: 668.78  Positive charged surface: 437.879  Negative charged surface: 230.901  Volume: 360
  Hydrophobic surface: 609.585  Hydrophilic surface: 59.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.