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


AURORAFEINCHEMIE-ZINC05426881

 MMsINC code: MMs00475253
Type: Neutral
Formula: C22H29N3O3
SMILES:   O=C1N(CCC(=O)NC2CCCCCCC2)C(=O)N2C1Cc1c(C2)cccc1
InChI:   InChI=1/C22H29N3O3/c26-20(23-18-10-4-2-1-3-5-11-18)12-13-24-21(27)19-14-16-8-6-7-9-17(16)15-25(19)22(24)28/h6-9,18-19H,1-5,10-15H2,(H,23,26)/t19-/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)=83.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -4.43634  SlogP: 3.26107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604373  Sterimol/B1: 2.32794  Sterimol/B2: 4.00247  Sterimol/B3: 5.20559
  Sterimol/B4: 5.86174  Sterimol/L: 19.5962 
 
 Surface and Volume Properties
  Accessible surface: 663.42  Positive charged surface: 446.48  Negative charged surface: 216.94  Volume: 378.375
  Hydrophobic surface: 547.572  Hydrophilic surface: 115.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.