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


CHEMDIV-ZINC04757392

 MMsINC code: MMs00947287
Type: Neutral
Formula: C24H36N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN1CCCCCC1)CC
InChI:   InChI=1/C24H36N4OS/c1-2-19-8-9-21-22(18-19)30-24(26-21)28-16-10-20(11-17-28)23(29)25-12-7-15-27-13-5-3-4-6-14-27/h8-9,18,20H,2-7,10-17H2,1H3,(H,25,29)

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)=89.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.645 g/mol  logS: -5.12529  SlogP: 4.45737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175291  Sterimol/B1: 2.48238  Sterimol/B2: 3.50005  Sterimol/B3: 4.10978
  Sterimol/B4: 6.18802  Sterimol/L: 25.1678 
 
 Surface and Volume Properties
  Accessible surface: 774.497  Positive charged surface: 583.97  Negative charged surface: 190.527  Volume: 434.5
  Hydrophobic surface: 681.174  Hydrophilic surface: 93.323
 
 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


MMs00947288
CHEMDIV-ZINC04757392