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


FDA-ZINC00004227

 MMsINC code: MMs01724969
Type: Neutral
Formula: C19H25N2S+
SMILES:   S1c2c(N(c3c1cccc3)CC([NH+](CC)CC)C)cccc2
InChI:   InChI=1/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/p+1/t15-/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)=92.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.489 g/mol  logS: -4.59533  SlogP: 3.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158665  Sterimol/B1: 2.19097  Sterimol/B2: 3.91209  Sterimol/B3: 5.6437
  Sterimol/B4: 8.50565  Sterimol/L: 13.6415 
 
 Surface and Volume Properties
  Accessible surface: 563.947  Positive charged surface: 346.992  Negative charged surface: 216.955  Volume: 333.125
  Hydrophobic surface: 460.963  Hydrophilic surface: 102.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01724970
FDA-ZINC00004227