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


PUBCHEM-ZINC05888147

 MMsINC code: MMs03430176
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N/NC(=O)c1c2c(ccc1)cccc2)/C)C1CCCCC1
InChI:   InChI=1/C26H27N3O2/c1-18(28-29-26(31)24-16-8-12-19-9-5-6-15-23(19)24)21-13-7-14-22(17-21)27-25(30)20-10-3-2-4-11-20/h5-9,12-17,20H,2-4,10-11H2,1H3,(H,27,30)(H,29,31)/b28-18-

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)=138.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -7.7788  SlogP: 5.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103942  Sterimol/B1: 2.13543  Sterimol/B2: 2.62187  Sterimol/B3: 6.91737
  Sterimol/B4: 8.32972  Sterimol/L: 20.2465 
 
 Surface and Volume Properties
  Accessible surface: 723.02  Positive charged surface: 447.757  Negative charged surface: 264.097  Volume: 413.625
  Hydrophobic surface: 642.223  Hydrophilic surface: 80.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.