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


PUBCHEM-ZINC03726166

 MMsINC code: MMs03058317
Type: Ionized
Formula: C21H25N2S+
SMILES:   s1c2c(cc1C([NH+]1CCNCC1)c1ccc(cc1)CC)cccc2
InChI:   InChI=1/C21H24N2S/c1-2-16-7-9-17(10-8-16)21(23-13-11-22-12-14-23)20-15-18-5-3-4-6-19(18)24-20/h3-10,15,21-22H,2,11-14H2,1H3/p+1/t21-/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)=79.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.511 g/mol  logS: -5.55811  SlogP: 3.13667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132095  Sterimol/B1: 3.07033  Sterimol/B2: 3.88037  Sterimol/B3: 4.27497
  Sterimol/B4: 8.86161  Sterimol/L: 15.8937 
 
 Surface and Volume Properties
  Accessible surface: 615.765  Positive charged surface: 421.745  Negative charged surface: 188.733  Volume: 351.625
  Hydrophobic surface: 552.9  Hydrophilic surface: 62.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs03058316
PUBCHEM-ZINC03726166