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


ASINEX-ZINC04980828

 MMsINC code: MMs00421144
Type: Neutral
Formula: C19H28N5S+
SMILES:   s1cccc1-c1nn2c(N=C(C)C(CC)=C2NCC[NH+](CC)CC)c1
InChI:   InChI=1/C19H27N5S/c1-5-15-14(4)21-18-13-16(17-9-8-12-25-17)22-24(18)19(15)20-10-11-23(6-2)7-3/h8-9,12-13,20H,5-7,10-11H2,1-4H3/p+1

Download   format file 
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)=84.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.534 g/mol  logS: -4.11012  SlogP: 2.8105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926742  Sterimol/B1: 2.5279  Sterimol/B2: 3.11737  Sterimol/B3: 4.64878
  Sterimol/B4: 11.6839  Sterimol/L: 14.8784 
 
 Surface and Volume Properties
  Accessible surface: 647.102  Positive charged surface: 409.943  Negative charged surface: 237.159  Volume: 371
  Hydrophobic surface: 534.692  Hydrophilic surface: 112.41
 
 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:  
   

Ions/Tautomers related molecules


MMs00421145
ASINEX-ZINC04980828