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


COMGENEX-ZINC04752358

 MMsINC code: MMs01157128
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1cc(ccc1)CC)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C21H27N3O3S/c1-3-15-8-7-9-16(12-15)22-21(26)24(17-10-5-4-6-11-17)13-19-23-18(14-28-19)20(25)27-2/h7-9,12,14,17H,3-6,10-11,13H2,1-2H3,(H,22,26)

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)=72.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.78648  SlogP: 5.12527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915715  Sterimol/B1: 3.00824  Sterimol/B2: 4.22664  Sterimol/B3: 5.13318
  Sterimol/B4: 8.77247  Sterimol/L: 16.8768 
 
 Surface and Volume Properties
  Accessible surface: 676.899  Positive charged surface: 466.707  Negative charged surface: 210.192  Volume: 388.375
  Hydrophobic surface: 580.922  Hydrophilic surface: 95.977
 
 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.