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


ASINEX-ZINC04413833

 MMsINC code: MMs00334542
Type: Neutral
Formula: C21H21N5O3
SMILES:   O(C)c1ccc(cc1)C1N2C(NC(=N1)Nc1ccc(OC)cc1)=NC(=CC2=O)C
InChI:   InChI=1/C21H21N5O3/c1-13-12-18(27)26-19(14-4-8-16(28-2)9-5-14)24-20(25-21(26)22-13)23-15-6-10-17(29-3)11-7-15/h4-12,19H,1-3H3,(H2,22,23,24,25)/t19-/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)=54.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -4.75338  SlogP: 2.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127667  Sterimol/B1: 2.40056  Sterimol/B2: 4.1367  Sterimol/B3: 5.00423
  Sterimol/B4: 11.5102  Sterimol/L: 16.2153 
 
 Surface and Volume Properties
  Accessible surface: 659.49  Positive charged surface: 452.397  Negative charged surface: 207.092  Volume: 365.125
  Hydrophobic surface: 538.482  Hydrophilic surface: 121.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.