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


IBS-ZINC04295461

 MMsINC code: MMs01883093
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(OC)cc2)C1
InChI:   InChI=1/C22H21N3O3/c1-27-17-7-3-14(4-8-17)15-11-20-19(21(26)12-15)13-23-22(25-20)24-16-5-9-18(28-2)10-6-16/h3-10,13,15H,11-12H2,1-2H3,(H,23,24,25)/t15-/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)=93.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.83811  SlogP: 4.15007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292861  Sterimol/B1: 2.9457  Sterimol/B2: 3.52765  Sterimol/B3: 4.37699
  Sterimol/B4: 6.32927  Sterimol/L: 22.3274 
 
 Surface and Volume Properties
  Accessible surface: 656.971  Positive charged surface: 464.914  Negative charged surface: 192.056  Volume: 358.75
  Hydrophobic surface: 550.019  Hydrophilic surface: 106.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.