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


AURORAFEINCHEMIE-ZINC04029137

 MMsINC code: MMs00463284
Type: Neutral
Formula: C19H25N2S+
SMILES:   S(CC1C2[NH+](CCC1)CCCC2)c1c2ncccc2ccc1
InChI:   InChI=1/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2/p+1/t16-,17+/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)=58.2439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.489 g/mol  logS: -4.25118  SlogP: 3.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226545  Sterimol/B1: 2.3951  Sterimol/B2: 4.60276  Sterimol/B3: 4.66022
  Sterimol/B4: 6.95321  Sterimol/L: 13.3995 
 
 Surface and Volume Properties
  Accessible surface: 556.833  Positive charged surface: 403.58  Negative charged surface: 148.513  Volume: 326.375
  Hydrophobic surface: 505.704  Hydrophilic surface: 51.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00463285
AURORAFEINCHEMIE-ZINC04029137