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


COMGENEX-ZINC04573259

 MMsINC code: MMs01148143
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1cc(ccc1)C)C(OCC)=O
InChI:   InChI=1/C20H27N3O3S/c1-4-6-7-11-23(20(25)21-16-10-8-9-15(3)12-16)13-18-22-17(14-27-18)19(24)26-5-2/h8-10,12,14H,4-7,11,13H2,1-3H3,(H,21,25)

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)=53.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.68675  SlogP: 5.11892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424645  Sterimol/B1: 2.87761  Sterimol/B2: 3.61654  Sterimol/B3: 3.9365
  Sterimol/B4: 10.6163  Sterimol/L: 18.3896 
 
 Surface and Volume Properties
  Accessible surface: 719.548  Positive charged surface: 468.82  Negative charged surface: 250.729  Volume: 384.75
  Hydrophobic surface: 595.92  Hydrophilic surface: 123.628
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.