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


ASINEX-ZINC04169561

 MMsINC code: MMs00314404
Type: Ionized
Formula: C20H22N5O-
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(Cc1ccccc1C)c1nnn[n-]1
InChI:   InChI=1/C20H23N5O/c1-13(2)15-8-10-17(11-9-15)21-20(26)18(19-22-24-25-23-19)12-16-7-5-4-6-14(16)3/h4-11,13,18H,12H2,1-3H3,(H2,21,22,23,24,25,26)/p-1/t18-/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)=44.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -4.90534  SlogP: 3.22559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475645  Sterimol/B1: 2.19068  Sterimol/B2: 3.08235  Sterimol/B3: 3.88478
  Sterimol/B4: 8.48144  Sterimol/L: 18.9026 
 
 Surface and Volume Properties
  Accessible surface: 628.257  Positive charged surface: 326.642  Negative charged surface: 301.615  Volume: 351.375
  Hydrophobic surface: 467.473  Hydrophilic surface: 160.784
 
 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:


MMs00314403
ASINEX-ZINC04169561