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


CHEMDIV-ZINC03031627

 MMsINC code: MMs00905576
Type: Neutral
Formula: C23H31N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC=1CCCCC=1)CC
InChI:   InChI=1/C23H31N3OS/c1-2-17-8-9-20-21(16-17)28-23(25-20)26-14-11-19(12-15-26)22(27)24-13-10-18-6-4-3-5-7-18/h6,8-9,16,19H,2-5,7,10-15H2,1H3,(H,24,27)

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)=77.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.587 g/mol  logS: -6.03706  SlogP: 5.08177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198337  Sterimol/B1: 2.75976  Sterimol/B2: 2.90132  Sterimol/B3: 4.07508
  Sterimol/B4: 5.11227  Sterimol/L: 24.7201 
 
 Surface and Volume Properties
  Accessible surface: 728.638  Positive charged surface: 522.805  Negative charged surface: 205.832  Volume: 401.625
  Hydrophobic surface: 622.664  Hydrophilic surface: 105.974
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.