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


ASINEX-ZINC00104431

 MMsINC code: MMs00075686
Type: Neutral
Formula: C18H18N3+
SMILES:   [nH+]1c2c(cc(cc2)C)c(N)c2CCN(c12)c1ccccc1
InChI:   InChI=1/C18H17N3/c1-12-7-8-16-15(11-12)17(19)14-9-10-21(18(14)20-16)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,19,20)/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)=76.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.363 g/mol  logS: -4.39023  SlogP: 3.23869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297639  Sterimol/B1: 2.60927  Sterimol/B2: 3.01714  Sterimol/B3: 3.43045
  Sterimol/B4: 6.38685  Sterimol/L: 15.3678 
 
 Surface and Volume Properties
  Accessible surface: 520.915  Positive charged surface: 339.023  Negative charged surface: 176.41  Volume: 284.375
  Hydrophobic surface: 446.17  Hydrophilic surface: 74.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules


MMs00075687
ASINEX-ZINC00104431