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


ENAMINE-ZINC05342615

 MMsINC code: MMs01608178
Type: Neutral
Formula: C22H19N5O3
SMILES:   o1nc(nc1CN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2)-c1ccccc1C
InChI:   InChI=1/C22H19N5O3/c1-13-6-2-3-7-15(13)20-25-19(30-26-20)12-27-21(28)18(24-22(27)29)10-14-11-23-17-9-5-4-8-16(14)17/h2-9,11,18,23H,10,12H2,1H3,(H,24,29)/t18-/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)=75.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.426 g/mol  logS: -6.19443  SlogP: 3.45579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10482  Sterimol/B1: 2.4243  Sterimol/B2: 5.0557  Sterimol/B3: 6.06228
  Sterimol/B4: 6.73999  Sterimol/L: 16.9076 
 
 Surface and Volume Properties
  Accessible surface: 658.923  Positive charged surface: 377.083  Negative charged surface: 278.801  Volume: 367.5
  Hydrophobic surface: 486.214  Hydrophilic surface: 172.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.