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


COMGENEX-ZINC06802223

 MMsINC code: MMs01211660
Type: Neutral
Formula: C24H34N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)N(CC)C)c1nc(cc(n1)N(C)C1CCCCC1)CC
InChI:   InChI=1/C24H34N4OS/c1-5-20-16-22(28(4)21-10-8-7-9-11-21)26-24(25-20)30-17-18-12-14-19(15-13-18)23(29)27(3)6-2/h12-16,21H,5-11,17H2,1-4H3

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)=69.8705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.629 g/mol  logS: -6.2711  SlogP: 5.45847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471117  Sterimol/B1: 2.56909  Sterimol/B2: 3.23582  Sterimol/B3: 4.48395
  Sterimol/B4: 11.7066  Sterimol/L: 19.5869 
 
 Surface and Volume Properties
  Accessible surface: 774.936  Positive charged surface: 559.323  Negative charged surface: 215.613  Volume: 439.375
  Hydrophobic surface: 641.824  Hydrophilic surface: 133.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.