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


ASINEX-ZINC00099336

 MMsINC code: MMs00074643
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2c(nc1C(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)/t14-/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)=60.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -5.66068  SlogP: 4.91317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108481  Sterimol/B1: 2.64934  Sterimol/B2: 3.19281  Sterimol/B3: 4.70981
  Sterimol/B4: 7.59223  Sterimol/L: 14.9738 
 
 Surface and Volume Properties
  Accessible surface: 556.389  Positive charged surface: 347.231  Negative charged surface: 209.159  Volume: 302.5
  Hydrophobic surface: 464.613  Hydrophilic surface: 91.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00074642
ASINEX-ZINC00099336