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


PUBCHEM-ZINC00695447

 MMsINC code: MMs02729932
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(CC(=O)NC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C28H30N2O2/c1-20(2)29-28(31)17-25(26-18-30(3)27-15-8-7-14-24(26)27)22-12-9-13-23(16-22)32-19-21-10-5-4-6-11-21/h4-16,18,20,25H,17,19H2,1-3H3,(H,29,31)/t25-/m1/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)=101.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -5.77347  SlogP: 6.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129264  Sterimol/B1: 2.15103  Sterimol/B2: 4.87294  Sterimol/B3: 6.07466
  Sterimol/B4: 10.5104  Sterimol/L: 19.4502 
 
 Surface and Volume Properties
  Accessible surface: 772.579  Positive charged surface: 503.049  Negative charged surface: 267.308  Volume: 441.625
  Hydrophobic surface: 689.286  Hydrophilic surface: 83.293
 
 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: no related molecules available.