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


PUBCHEM-ZINC00695415

 MMsINC code: MMs02729917
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(c1cc(ccc1)C(CC(=O)NC(C(C)C)C)c1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C28H30N2O2/c1-19(2)20(3)30-28(31)17-25(26-18-29-27-15-8-7-14-24(26)27)21-10-9-13-23(16-21)32-22-11-5-4-6-12-22/h4-16,18-20,25,29H,17H2,1-3H3,(H,30,31)/t20-,25-/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)=106.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.24743  SlogP: 6.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793509  Sterimol/B1: 3.65973  Sterimol/B2: 4.14946  Sterimol/B3: 4.95316
  Sterimol/B4: 10.0206  Sterimol/L: 19.8914 
 
 Surface and Volume Properties
  Accessible surface: 758.648  Positive charged surface: 464.348  Negative charged surface: 291.832  Volume: 440.75
  Hydrophobic surface: 640.757  Hydrophilic surface: 117.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.