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


CHEMDIV-ZINC05144772

 MMsINC code: MMs00991855
Type: Neutral
Formula: C23H34N4OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCCCN(C)C1CCCCC1
InChI:   InChI=1/C23H34N4OS/c1-26(19-9-4-2-5-10-19)14-8-13-24-22(28)18-11-12-20-21(17-18)29-23(25-20)27-15-6-3-7-16-27/h11-12,17,19H,2-10,13-16H2,1H3,(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)=91.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.618 g/mol  logS: -5.07022  SlogP: 4.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145448  Sterimol/B1: 2.2667  Sterimol/B2: 2.61145  Sterimol/B3: 4.30554
  Sterimol/B4: 5.58515  Sterimol/L: 25.1143 
 
 Surface and Volume Properties
  Accessible surface: 742.739  Positive charged surface: 558.225  Negative charged surface: 184.515  Volume: 417.375
  Hydrophobic surface: 664.213  Hydrophilic surface: 78.526
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00991856
CHEMDIV-ZINC05144772