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


ASINEX-ZINC00478523

 MMsINC code: MMs00136801
Type: Ionized
Formula: C16H23N2O3+
SMILES:   Oc1ccc2n(C)c(C)c(c2c1C[NH+](C)C)C(OCC)=O
InChI:   InChI=1/C16H22N2O3/c1-6-21-16(20)14-10(2)18(5)12-7-8-13(19)11(15(12)14)9-17(3)4/h7-8,19H,6,9H2,1-5H3/p+1

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)=23.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -2.07623  SlogP: 1.63912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971819  Sterimol/B1: 2.51573  Sterimol/B2: 3.57775  Sterimol/B3: 4.39573
  Sterimol/B4: 8.38533  Sterimol/L: 12.8786 
 
 Surface and Volume Properties
  Accessible surface: 530.64  Positive charged surface: 422.328  Negative charged surface: 105.338  Volume: 297.5
  Hydrophobic surface: 412.319  Hydrophilic surface: 118.321
 
 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:  
   
Parent related molecule:


MMs00136800
ASINEX-ZINC00478523