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


CHEMSTAR-ZINC04156417

 MMsINC code: MMs01109542
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N/NC(=O)c1c2c(ccc1)cccc2)/C)C1CCCCC1
InChI:   InChI=1/C26H27N3O2/c1-18(28-29-26(31)24-13-7-11-20-8-5-6-12-23(20)24)19-14-16-22(17-15-19)27-25(30)21-9-3-2-4-10-21/h5-8,11-17,21H,2-4,9-10H2,1H3,(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)=148.779 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: 0.0241695  Sterimol/B1: 1.969  Sterimol/B2: 2.90491  Sterimol/B3: 3.44428
  Sterimol/B4: 10.4972  Sterimol/L: 20.8678 
 
 Surface and Volume Properties
  Accessible surface: 724.58  Positive charged surface: 448.509  Negative charged surface: 265.295  Volume: 412.375
  Hydrophobic surface: 637.109  Hydrophilic surface: 87.471
 
 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.