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


CHEMDIV-ZINC06720336

 MMsINC code: MMs00999624
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1cc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)CCCC)cc(OC)c1
InChI:   InChI=1/C26H27N3O2/c1-4-5-8-18-11-13-19(14-12-18)25-28-24-10-7-6-9-23(24)26(29-25)27-20-15-21(30-2)17-22(16-20)31-3/h6-7,9-17H,4-5,8H2,1-3H3,(H,27,28,29)

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)=109.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -8.872  SlogP: 6.40017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623563  Sterimol/B1: 2.08951  Sterimol/B2: 5.73541  Sterimol/B3: 6.36342
  Sterimol/B4: 9.2298  Sterimol/L: 16.9885 
 
 Surface and Volume Properties
  Accessible surface: 727.636  Positive charged surface: 494.538  Negative charged surface: 222.717  Volume: 418.875
  Hydrophobic surface: 646.201  Hydrophilic surface: 81.435
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.