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


ENAMINE-ZINC03206177

 MMsINC code: MMs01306039
Type: Neutral
Formula: C21H27N3OS
SMILES:   S=C(Nc1ccc(cc1)C)NC(C(N1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C21H27N3OS/c1-16-8-10-19(11-9-16)23-21(26)22-17(2)20(18-6-4-3-5-7-18)24-12-14-25-15-13-24/h3-11,17,20H,12-15H2,1-2H3,(H2,22,23,26)/t17-,20-/m0/s1

Download   format file 
Drug Similarity  |  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)=147.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.533 g/mol  logS: -5.40323  SlogP: 3.83892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119592  Sterimol/B1: 4.22136  Sterimol/B2: 4.80723  Sterimol/B3: 5.47926
  Sterimol/B4: 5.84146  Sterimol/L: 16.3596 
 
 Surface and Volume Properties
  Accessible surface: 633.195  Positive charged surface: 419.734  Negative charged surface: 213.461  Volume: 371.875
  Hydrophobic surface: 545.366  Hydrophilic surface: 87.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01306040
ENAMINE-ZINC03206177