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


ASINEX-ZINC04169532

 MMsINC code: MMs00314362
Type: Ionized
Formula: C19H20N5O-
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(Cc1cc(ccc1)C)c1nnn[n-]1
InChI:   InChI=1/C19H21N5O/c1-12-5-4-6-15(9-12)11-17(18-21-23-24-22-18)19(25)20-16-8-7-13(2)14(3)10-16/h4-10,17H,11H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t17-/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)=41.5563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -4.34882  SlogP: 2.71903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507913  Sterimol/B1: 3.14155  Sterimol/B2: 4.028  Sterimol/B3: 4.56952
  Sterimol/B4: 5.13188  Sterimol/L: 17.7758 
 
 Surface and Volume Properties
  Accessible surface: 607.544  Positive charged surface: 307.845  Negative charged surface: 299.699  Volume: 332.125
  Hydrophobic surface: 480.467  Hydrophilic surface: 127.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs00314361
ASINEX-ZINC04169532