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


CHEMDIV-ZINC01913359

 MMsINC code: MMs00869421
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)C(OCC)=O)cc1)CCCCC
InChI:   InChI=1/C23H25N3O4/c1-3-5-8-15-30-22(27)16-11-13-17(14-12-16)24-20-18-9-6-7-10-19(18)25-21(26-20)23(28)29-4-2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,24,25,26)

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)=104.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -6.54791  SlogP: 4.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149266  Sterimol/B1: 2.79142  Sterimol/B2: 3.71028  Sterimol/B3: 6.94883
  Sterimol/B4: 7.183  Sterimol/L: 21.9446 
 
 Surface and Volume Properties
  Accessible surface: 747.527  Positive charged surface: 498.648  Negative charged surface: 244.038  Volume: 395
  Hydrophobic surface: 581.308  Hydrophilic surface: 166.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.