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


CHEMDIV-ZINC06737797

 MMsINC code: MMs01006046
Type: Neutral
Formula: C23H25N5O3
SMILES:   O(C)c1ccc(OC)cc1CNC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C
InChI:   InChI=1/C23H25N5O3/c1-14-18(15(2)28-23(26-14)19-6-5-11-24-22(19)27-28)8-10-21(29)25-13-16-12-17(30-3)7-9-20(16)31-4/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,25,29)

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)=122.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -4.85702  SlogP: 4.1485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736138  Sterimol/B1: 2.93429  Sterimol/B2: 3.9842  Sterimol/B3: 4.70242
  Sterimol/B4: 8.01024  Sterimol/L: 21.1062 
 
 Surface and Volume Properties
  Accessible surface: 732.02  Positive charged surface: 504.217  Negative charged surface: 221.716  Volume: 402.625
  Hydrophobic surface: 605.709  Hydrophilic surface: 126.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.