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


CHEMDIV-ZINC06806231

 MMsINC code: MMs01033526
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H23N3OS/c1-15(16-8-4-2-5-9-16)22-20(25)17-10-11-18-19(14-17)26-21(23-18)24-12-6-3-7-13-24/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H,22,25)/t15-/m0/s1

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)=93.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -5.59453  SlogP: 4.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024019  Sterimol/B1: 2.33275  Sterimol/B2: 2.33711  Sterimol/B3: 4.5658
  Sterimol/B4: 6.50455  Sterimol/L: 20.3999 
 
 Surface and Volume Properties
  Accessible surface: 655.754  Positive charged surface: 409.403  Negative charged surface: 246.351  Volume: 356.25
  Hydrophobic surface: 566.531  Hydrophilic surface: 89.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.