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


ASINEX-ZINC04525060

 MMsINC code: MMs00348585
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(=O)c1ccccc1)C1CC([NH+](CC1C)C(C)C)C
InChI:   InChI=1/C17H25NO2/c1-12(2)18-11-13(3)16(10-14(18)4)20-17(19)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3/p+1/t13-,14-,16+/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)=48.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.37589  SlogP: 1.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756754  Sterimol/B1: 2.34827  Sterimol/B2: 2.39043  Sterimol/B3: 5.01761
  Sterimol/B4: 6.6315  Sterimol/L: 16.3231 
 
 Surface and Volume Properties
  Accessible surface: 536.689  Positive charged surface: 354.397  Negative charged surface: 182.291  Volume: 299.75
  Hydrophobic surface: 431.018  Hydrophilic surface: 105.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00348584
ASINEX-ZINC04525060