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


ASINEX-ZINC00239222

 MMsINC code: MMs00096695
Type: Ionized
Formula: C17H30N2O2+2
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CC[NH+](CC1)C(CC)C
InChI:   InChI=1/C17H28N2O2/c1-5-14(2)19-10-8-18(9-11-19)13-15-12-16(20-3)6-7-17(15)21-4/h6-7,12,14H,5,8-11,13H2,1-4H3/p+2/t14-/m0/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)=103.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.439 g/mol  logS: -2.21123  SlogP: 0.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102769  Sterimol/B1: 2.14468  Sterimol/B2: 3.0596  Sterimol/B3: 4.87822
  Sterimol/B4: 7.57896  Sterimol/L: 16.2229 
 
 Surface and Volume Properties
  Accessible surface: 580.246  Positive charged surface: 483.862  Negative charged surface: 96.3839  Volume: 323.875
  Hydrophobic surface: 503.233  Hydrophilic surface: 77.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00096694
ASINEX-ZINC00239222