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


ENAMINE-ZINC03336516

 MMsINC code: MMs01380170
Type: Neutral
Formula: C21H25N3OS
SMILES:   s1c2c(nc1CCCC(=O)NCC(N(C)C)c1ccccc1)cccc2
InChI:   InChI=1/C21H25N3OS/c1-24(2)18(16-9-4-3-5-10-16)15-22-20(25)13-8-14-21-23-17-11-6-7-12-19(17)26-21/h3-7,9-12,18H,8,13-15H2,1-2H3,(H,22,25)/t18-/m0/s1

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)=101.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -3.85889  SlogP: 4.13357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540005  Sterimol/B1: 2.45366  Sterimol/B2: 3.7218  Sterimol/B3: 5.2874
  Sterimol/B4: 5.89631  Sterimol/L: 20.6367 
 
 Surface and Volume Properties
  Accessible surface: 675.324  Positive charged surface: 436.172  Negative charged surface: 239.152  Volume: 366.375
  Hydrophobic surface: 618.477  Hydrophilic surface: 56.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01380171
ENAMINE-ZINC03336516