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


ASINEX-ZINC04190690

 MMsINC code: MMs00316796
Type: Ionized
Formula: C19H28N5O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C19H27N5O/c25-17-11-9-15(10-12-17)18(23-13-5-2-6-14-23)19-20-21-22-24(19)16-7-3-1-4-8-16/h9-12,16,18,25H,1-8,13-14H2/p+1/t18-/m1/s1

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)=24.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -2.53959  SlogP: 2.2331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144103  Sterimol/B1: 2.45324  Sterimol/B2: 5.25506  Sterimol/B3: 6.07922
  Sterimol/B4: 6.58366  Sterimol/L: 14.8461 
 
 Surface and Volume Properties
  Accessible surface: 588.816  Positive charged surface: 419.957  Negative charged surface: 134.918  Volume: 349
  Hydrophobic surface: 502.556  Hydrophilic surface: 86.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00316795
ASINEX-ZINC04190690