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


CHEMDIV-ZINC03031636

 MMsINC code: MMs00905579
Type: Neutral
Formula: C22H25N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCc1ccccc1)CC
InChI:   InChI=1/C22H25N3OS/c1-2-16-8-9-19-20(14-16)27-22(24-19)25-12-10-18(11-13-25)21(26)23-15-17-6-4-3-5-7-17/h3-9,14,18H,2,10-13,15H2,1H3,(H,23,26)

Download   format file 
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)=81.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -5.83761  SlogP: 4.65787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325573  Sterimol/B1: 2.60123  Sterimol/B2: 3.23388  Sterimol/B3: 4.50302
  Sterimol/B4: 6.75144  Sterimol/L: 21.2183 
 
 Surface and Volume Properties
  Accessible surface: 682.706  Positive charged surface: 443.777  Negative charged surface: 238.929  Volume: 377.625
  Hydrophobic surface: 585.108  Hydrophilic surface: 97.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.