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


ASINEX-ZINC04190147

 MMsINC code: MMs00316650
Type: Ionized
Formula: C16H27N2O2+
SMILES:   O(C(C)C)CC(O)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C16H26N2O2/c1-14(2)20-13-16(19)12-17-8-10-18(11-9-17)15-6-4-3-5-7-15/h3-7,14,16,19H,8-13H2,1-2H3/p+1/t16-/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)=92.9096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.404 g/mol  logS: -1.92915  SlogP: 0.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479659  Sterimol/B1: 2.93964  Sterimol/B2: 3.00428  Sterimol/B3: 4.12639
  Sterimol/B4: 4.69649  Sterimol/L: 18.8022 
 
 Surface and Volume Properties
  Accessible surface: 567.465  Positive charged surface: 434.936  Negative charged surface: 132.53  Volume: 305.125
  Hydrophobic surface: 468.147  Hydrophilic surface: 99.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00316649
ASINEX-ZINC04190147