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


ENAMINE-ZINC06653619

 MMsINC code: MMs01693808
Type: Neutral
Formula: C19H23N4S+
SMILES:   S=C(Nc1ccc(cc1)C)Nc1cc2[nH+]c([nH]c2cc1)C(C)(C)C
InChI:   InChI=1/C19H22N4S/c1-12-5-7-13(8-6-12)20-18(24)21-14-9-10-15-16(11-14)23-17(22-15)19(2,3)4/h5-11H,1-4H3,(H,22,23)(H2,20,21,24)/p+1

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)=59.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.487 g/mol  logS: -5.93552  SlogP: 4.39682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01952  Sterimol/B1: 2.8438  Sterimol/B2: 3.43253  Sterimol/B3: 4.30733
  Sterimol/B4: 6.65634  Sterimol/L: 19.921 
 
 Surface and Volume Properties
  Accessible surface: 636.357  Positive charged surface: 396.806  Negative charged surface: 239.551  Volume: 344.625
  Hydrophobic surface: 454.958  Hydrophilic surface: 181.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01693809
ENAMINE-ZINC06653619