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


CHEMDIV-ZINC06750748

 MMsINC code: MMs01013554
Type: Neutral
Formula: C22H33N3O2S
SMILES:   S1CCN(c2c1cccc2)C(=O)CCC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C22H33N3O2S/c1-17-14-18(2)16-24(15-17)11-5-10-23-21(26)8-9-22(27)25-12-13-28-20-7-4-3-6-19(20)25/h3-4,6-7,17-18H,5,8-16H2,1-2H3,(H,23,26)/t17-,18+

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)=85.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.591 g/mol  logS: -3.84498  SlogP: 3.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232816  Sterimol/B1: 2.27754  Sterimol/B2: 2.43487  Sterimol/B3: 4.72745
  Sterimol/B4: 7.31534  Sterimol/L: 22.9715 
 
 Surface and Volume Properties
  Accessible surface: 734.653  Positive charged surface: 538.107  Negative charged surface: 196.547  Volume: 409.125
  Hydrophobic surface: 582.476  Hydrophilic surface: 152.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01013555
CHEMDIV-ZINC06750748