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


ASINEX-ZINC00099345

 MMsINC code: MMs00074645
Type: Neutral
Formula: C19H23N2+
SMILES:   [nH+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-20-17-6-4-5-7-18(17)21-19/h4-11,13-14H,12H2,1-3H3,(H,20,21)/p+1/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)=49.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -5.63629  SlogP: 4.33227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528854  Sterimol/B1: 2.76649  Sterimol/B2: 3.57534  Sterimol/B3: 4.4583
  Sterimol/B4: 6.4669  Sterimol/L: 17.4161 
 
 Surface and Volume Properties
  Accessible surface: 571.011  Positive charged surface: 389.396  Negative charged surface: 181.615  Volume: 307.375
  Hydrophobic surface: 464.316  Hydrophilic surface: 106.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs00074646
ASINEX-ZINC00099345