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


PUBCHEM-ZINC03730762

 MMsINC code: MMs03060973
Type: Ionized
Formula: C17H23N2S+
SMILES:   s1cc(cc1)C([NH+]1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H22N2S/c1-13-9-14(2)11-16(10-13)17(15-3-8-20-12-15)19-6-4-18-5-7-19/h3,8-12,17-18H,4-7H2,1-2H3/p+1/t17-/m1/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)=68.8124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.451 g/mol  logS: -3.51721  SlogP: 2.03794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301111  Sterimol/B1: 2.33051  Sterimol/B2: 3.38379  Sterimol/B3: 7.12125
  Sterimol/B4: 8.48098  Sterimol/L: 12.9435 
 
 Surface and Volume Properties
  Accessible surface: 545.337  Positive charged surface: 366.76  Negative charged surface: 178.577  Volume: 303.375
  Hydrophobic surface: 504.25  Hydrophilic surface: 41.087
 
 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:


MMs03060972
PUBCHEM-ZINC03730762