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


CHEMDIV-ZINC04934899

 MMsINC code: MMs00970542
Type: Neutral
Formula: C20H18N4O2
SMILES:   O(C(=O)C=1C(n2ncnc2NC=1C)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H18N4O2/c1-14-17(19(25)26-12-15-8-4-2-5-9-15)18(16-10-6-3-7-11-16)24-20(23-14)21-13-22-24/h2-11,13,18H,12H2,1H3,(H,21,22,23)/t18-/m1/s1

Download   format file 
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)=77.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.95672  SlogP: 3.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140248  Sterimol/B1: 2.23324  Sterimol/B2: 3.76836  Sterimol/B3: 4.63792
  Sterimol/B4: 9.13602  Sterimol/L: 16.0161 
 
 Surface and Volume Properties
  Accessible surface: 585.621  Positive charged surface: 352.555  Negative charged surface: 233.066  Volume: 332.125
  Hydrophobic surface: 449.09  Hydrophilic surface: 136.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.