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


CHEMDIV-ZINC04122083

 MMsINC code: MMs00928046
Type: Neutral
Formula: C25H24N2O
SMILES:   Oc1ccccc1C1=Nc2c(N=C(C1)c1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C25H24N2O/c1-25(2,3)18-14-12-17(13-15-18)22-16-23(19-8-4-7-11-24(19)28)27-21-10-6-5-9-20(21)26-22/h4-15,28H,16H2,1-3H3

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)=151.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.48 g/mol  logS: -7.52035  SlogP: 6.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745574  Sterimol/B1: 3.27213  Sterimol/B2: 4.00028  Sterimol/B3: 5.12238
  Sterimol/B4: 8.90009  Sterimol/L: 16.0032 
 
 Surface and Volume Properties
  Accessible surface: 648.128  Positive charged surface: 393.498  Negative charged surface: 254.63  Volume: 378.375
  Hydrophobic surface: 547.212  Hydrophilic surface: 100.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.