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


PUBCHEM-ZINC04396879

 MMsINC code: MMs03118802
Type: Neutral
Formula: C26H24N2O2
SMILES:   O=C1C(=CC2=Nc3c(cccc3)C2(C)C)C(=O)C1\C=C/1\Nc2c(cccc2)C\1(C)
C
InChI:   InChI=1/C26H24N2O2/c1-25(2)17-9-5-7-11-19(17)27-21(25)13-15-23(29)16(24(15)30)14-22-26(3,4)18-10-6-8-12-20(18)28-22/h5-15,27H,1-4H3/b16-14-,21-13+/t15-/m0/s1

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)=137.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.26094  SlogP: 5.0319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0897697  Sterimol/B1: 3.00597  Sterimol/B2: 3.54695  Sterimol/B3: 5.6771
  Sterimol/B4: 7.09525  Sterimol/L: 19.0429 
 
 Surface and Volume Properties
  Accessible surface: 670.914  Positive charged surface: 384.711  Negative charged surface: 284.045  Volume: 395.75
  Hydrophobic surface: 496.354  Hydrophilic surface: 174.56
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.