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


COMGENEX-ZINC06677459

 MMsINC code: MMs01179906
Type: Tautomer
Formula: C23H20N4O3
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)c1ncccc1)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C23H20N4O3/c1-26-19-8-3-2-6-17(19)25-22(26)14-27(23(28)18-7-4-5-11-24-18)13-16-9-10-20-21(12-16)30-15-29-20/h2-12H,13-15H2,1H3

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)=118.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -3.95623  SlogP: 4.4316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137387  Sterimol/B1: 3.49683  Sterimol/B2: 4.84803  Sterimol/B3: 6.85909
  Sterimol/B4: 7.62531  Sterimol/L: 15.2434 
 
 Surface and Volume Properties
  Accessible surface: 653.909  Positive charged surface: 423.966  Negative charged surface: 229.943  Volume: 377.375
  Hydrophobic surface: 551.431  Hydrophilic surface: 102.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01179905
COMGENEX-ZINC06677459