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


ENAMINE-ZINC03309815

 MMsINC code: MMs01363174
Type: Neutral
Formula: C28H28N2O2
SMILES:   O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C28H28N2O2/c1-5-19(3)21-11-13-22(14-12-21)29-17-25-23-8-6-7-9-24(23)27(31)30(28(25)32)26-15-10-18(2)16-20(26)4/h6-17,19,29H,5H2,1-4H3/b25-17-/t19-/m0/s1

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)=145.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -8.28552  SlogP: 6.45694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489038  Sterimol/B1: 3.49655  Sterimol/B2: 4.94272  Sterimol/B3: 5.24327
  Sterimol/B4: 8.83313  Sterimol/L: 19.5573 
 
 Surface and Volume Properties
  Accessible surface: 744.013  Positive charged surface: 429.131  Negative charged surface: 314.882  Volume: 432.75
  Hydrophobic surface: 658.146  Hydrophilic surface: 85.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01363175
ENAMINE-ZINC03309815