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


COMGENEX-ZINC04977678

 MMsINC code: MMs01172186
Type: Ionized
Formula: C18H25N2OS+
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)C[NH2+]C(CC)C
InChI:   InChI=1/C18H24N2OS/c1-3-15(2)19-12-18(21)20(14-17-10-7-11-22-17)13-16-8-5-4-6-9-16/h4-11,15,19H,3,12-14H2,1-2H3/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)=40.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.477 g/mol  logS: -3.59833  SlogP: 3.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111118  Sterimol/B1: 2.05936  Sterimol/B2: 5.6371  Sterimol/B3: 5.80908
  Sterimol/B4: 7.6685  Sterimol/L: 14.8772 
 
 Surface and Volume Properties
  Accessible surface: 599.802  Positive charged surface: 367.025  Negative charged surface: 232.776  Volume: 334.75
  Hydrophobic surface: 513.261  Hydrophilic surface: 86.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01172185
COMGENEX-ZINC04977678