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


IFLAB-ZINC04272257

 MMsINC code: MMs02033044
Type: Neutral
Formula: C22H29N3O5
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCCCOC(C)C
InChI:   InChI=1/C22H29N3O5/c1-16(2)30-11-5-8-23-22(28)21(27)18-14-25(19-7-4-3-6-17(18)19)15-20(26)24-9-12-29-13-10-24/h3-4,6-7,14,16H,5,8-13,15H2,1-2H3,(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)=99.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.40316  SlogP: 1.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316619  Sterimol/B1: 2.64938  Sterimol/B2: 4.02701  Sterimol/B3: 4.66176
  Sterimol/B4: 9.43214  Sterimol/L: 20.4145 
 
 Surface and Volume Properties
  Accessible surface: 749.309  Positive charged surface: 536.933  Negative charged surface: 206.882  Volume: 402.875
  Hydrophobic surface: 579.588  Hydrophilic surface: 169.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.