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


CHEMDIV-ZINC04757409

 MMsINC code: MMs00947313
Type: Neutral
Formula: C23H36N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN(CCCC)C)CC
InChI:   InChI=1/C23H36N4OS/c1-4-6-13-26(3)14-7-12-24-22(28)19-10-15-27(16-11-19)23-25-20-9-8-18(5-2)17-21(20)29-23/h8-9,17,19H,4-7,10-16H2,1-3H3,(H,24,28)

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)=75.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.634 g/mol  logS: -5.21357  SlogP: 4.31327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175681  Sterimol/B1: 2.59224  Sterimol/B2: 3.31185  Sterimol/B3: 4.05669
  Sterimol/B4: 7.01527  Sterimol/L: 26.6814 
 
 Surface and Volume Properties
  Accessible surface: 790.978  Positive charged surface: 597.805  Negative charged surface: 193.173  Volume: 431.625
  Hydrophobic surface: 670.634  Hydrophilic surface: 120.344
 
 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


MMs00947314
CHEMDIV-ZINC04757409