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


ENAMINE-ZINC06865409

 MMsINC code: MMs01707727
Type: Neutral
Formula: C21H27N4S+
SMILES:   S=C(NCCC[NH+](C)C)N1N=C(CC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N4S/c1-24(2)15-9-14-22-21(26)25-20(18-12-7-4-8-13-18)16-19(23-25)17-10-5-3-6-11-17/h3-8,10-13,20H,9,14-16H2,1-2H3,(H,22,26)/p+1/t20-/m1/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)=64.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.541 g/mol  logS: -4.89485  SlogP: 2.3423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871452  Sterimol/B1: 3.20428  Sterimol/B2: 5.38088  Sterimol/B3: 6.36472
  Sterimol/B4: 7.31533  Sterimol/L: 16.4505 
 
 Surface and Volume Properties
  Accessible surface: 698.605  Positive charged surface: 474.984  Negative charged surface: 223.62  Volume: 385.375
  Hydrophobic surface: 568.904  Hydrophilic surface: 129.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01707728
ENAMINE-ZINC06865409