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


PUBCHEM-ZINC05541233

 MMsINC code: MMs03302171
Type: Neutral
Formula: C21H28N4S
SMILES:   S(Cc1ccc(cc1)C)c1nc(N2CCN(CC2)C)c2CCCCc2n1
InChI:   InChI=1/C21H28N4S/c1-16-7-9-17(10-8-16)15-26-21-22-19-6-4-3-5-18(19)20(23-21)25-13-11-24(2)12-14-25/h7-10H,3-6,11-15H2,1-2H3

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)=97.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.549 g/mol  logS: -5.52691  SlogP: 3.97426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568729  Sterimol/B1: 3.61613  Sterimol/B2: 3.61958  Sterimol/B3: 3.91728
  Sterimol/B4: 8.63047  Sterimol/L: 19.0498 
 
 Surface and Volume Properties
  Accessible surface: 677.123  Positive charged surface: 513.814  Negative charged surface: 163.31  Volume: 376
  Hydrophobic surface: 610.714  Hydrophilic surface: 66.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03302172
PUBCHEM-ZINC05541233