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


IFLAB-ZINC04272346

 MMsINC code: MMs02033084
Type: Neutral
Formula: C22H29N3O4
SMILES:   O(CCCNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2)CC
InChI:   InChI=1/C22H29N3O4/c1-2-29-14-8-11-23-22(28)21(27)18-15-25(19-10-5-4-9-17(18)19)16-20(26)24-12-6-3-7-13-24/h4-5,9-10,15H,2-3,6-8,11-14,16H2,1H3,(H,23,28)

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)=71.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.53862  SlogP: 2.6457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292243  Sterimol/B1: 3.58154  Sterimol/B2: 3.76033  Sterimol/B3: 4.87447
  Sterimol/B4: 9.18855  Sterimol/L: 21.1393 
 
 Surface and Volume Properties
  Accessible surface: 738.354  Positive charged surface: 527.155  Negative charged surface: 204.941  Volume: 396.75
  Hydrophobic surface: 600.823  Hydrophilic surface: 137.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.