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


FDA-ZINC03831297

 MMsINC code: MMs01727210
Type: Neutral
Formula: C19H27N2S+
SMILES:   S(CC1CC2C([NH+](C1)CCC)Cc1c3c2cccc3[nH]c1)C
InChI:   InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/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)=62.3495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.505 g/mol  logS: -3.58954  SlogP: 2.85397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457387  Sterimol/B1: 2.09212  Sterimol/B2: 2.84316  Sterimol/B3: 3.10811
  Sterimol/B4: 10.3256  Sterimol/L: 15.3184 
 
 Surface and Volume Properties
  Accessible surface: 583.618  Positive charged surface: 400.18  Negative charged surface: 178.897  Volume: 331.875
  Hydrophobic surface: 467.013  Hydrophilic surface: 116.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01727211
FDA-ZINC03831297