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


ENAMINE-ZINC02633369

 MMsINC code: MMs01263850
Type: Ionized
Formula: C18H23N4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)NCC[NH+](C)C)C)Cc1ccccc1
InChI:   InChI=1/C18H22N4OS/c1-13-15-11-16(17(23)19-9-10-21(2)3)24-18(15)22(20-13)12-14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,19,23)/p+1

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)=63.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -4.2337  SlogP: 1.59522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508966  Sterimol/B1: 2.16529  Sterimol/B2: 3.06097  Sterimol/B3: 4.37107
  Sterimol/B4: 10.2949  Sterimol/L: 17.0464 
 
 Surface and Volume Properties
  Accessible surface: 638.627  Positive charged surface: 446.31  Negative charged surface: 187.147  Volume: 341.75
  Hydrophobic surface: 516.039  Hydrophilic surface: 122.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01263849
ENAMINE-ZINC02633369