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


ANALYTICONDISCOVERY-ZINC04259140

 MMsINC code: MMs00033744
Type: Neutral
Formula: C21H24N4O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C(NC(=O)c2nccnc2)C1
InChI:   InChI=1/C21H24N4O5/c1-12(2)13-3-5-14(6-4-13)24-21(27)30-17-11-29-18-16(10-28-19(17)18)25-20(26)15-9-22-7-8-23-15/h3-9,12,16-19H,10-11H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,18+,19+/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)=136.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.32822  SlogP: 2.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230889  Sterimol/B1: 2.5016  Sterimol/B2: 3.23804  Sterimol/B3: 4.35099
  Sterimol/B4: 4.83593  Sterimol/L: 24.1109 
 
 Surface and Volume Properties
  Accessible surface: 712.138  Positive charged surface: 531.953  Negative charged surface: 180.184  Volume: 382.5
  Hydrophobic surface: 519.018  Hydrophilic surface: 193.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.