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


COMGENEX-ZINC00961775

 MMsINC code: MMs01128150
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)Nc1cccc(C)c1C)C(OC)=O
InChI:   InChI=1/C20H27N3O3S/c1-13(2)9-10-23(11-18-21-17(12-27-18)19(24)26-5)20(25)22-16-8-6-7-14(3)15(16)4/h6-8,12-13H,9-11H2,1-5H3,(H,22,25)

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)=75.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.52001  SlogP: 4.89314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162681  Sterimol/B1: 2.48431  Sterimol/B2: 4.48584  Sterimol/B3: 6.31607
  Sterimol/B4: 8.66889  Sterimol/L: 17.3321 
 
 Surface and Volume Properties
  Accessible surface: 680.022  Positive charged surface: 443.589  Negative charged surface: 236.433  Volume: 381.125
  Hydrophobic surface: 569.661  Hydrophilic surface: 110.361
 
 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: no related molecules available.