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


CHEMDIV-ZINC04564079

 MMsINC code: MMs00937749
Type: Neutral
Formula: C22H31N3O2S
SMILES:   S(CC(=O)NCCN(C)C1CCCCC1)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C22H31N3O2S/c1-3-25-19-12-8-7-11-18(19)20(15-22(25)27)28-16-21(26)23-13-14-24(2)17-9-5-4-6-10-17/h7-8,11-12,15,17H,3-6,9-10,13-14,16H2,1-2H3,(H,23,26)

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)=93.7063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -5.03544  SlogP: 3.5079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172069  Sterimol/B1: 2.18123  Sterimol/B2: 2.43183  Sterimol/B3: 4.0991
  Sterimol/B4: 8.02331  Sterimol/L: 21.4072 
 
 Surface and Volume Properties
  Accessible surface: 710.33  Positive charged surface: 496.382  Negative charged surface: 213.948  Volume: 400.375
  Hydrophobic surface: 572.925  Hydrophilic surface: 137.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00937750
CHEMDIV-ZINC04564079