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


IBS-ZINC06757663

 MMsINC code: MMs01968512
Type: Neutral
Formula: C24H21N5O2
SMILES:   Oc1ccc(cc1)C1CC(=O)Nc2n(nc(c12)-c1ccccc1)-c1nc(cc(n1)C)C
InChI:   InChI=1/C24H21N5O2/c1-14-12-15(2)26-24(25-14)29-23-21(22(28-29)17-6-4-3-5-7-17)19(13-20(31)27-23)16-8-10-18(30)11-9-16/h3-12,19,30H,13H2,1-2H3,(H,27,31)/t19-/m0/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)=125.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -5.925  SlogP: 4.12584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145404  Sterimol/B1: 3.26763  Sterimol/B2: 4.32469  Sterimol/B3: 5.31902
  Sterimol/B4: 8.49608  Sterimol/L: 14.8867 
 
 Surface and Volume Properties
  Accessible surface: 676.772  Positive charged surface: 399.764  Negative charged surface: 277.007  Volume: 386.625
  Hydrophobic surface: 537.516  Hydrophilic surface: 139.256
 
 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.