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


PUBCHEM-ZINC00695425

 MMsINC code: MMs02729924
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(c1cc(ccc1)C(CC(=O)NC(CC)C)c1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C27H28N2O2/c1-3-19(2)29-27(30)17-24(25-18-28-26-15-8-7-14-23(25)26)20-10-9-13-22(16-20)31-21-11-5-4-6-12-21/h4-16,18-19,24,28H,3,17H2,1-2H3,(H,29,30)/t19-,24-/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)=97.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.04566  SlogP: 6.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886149  Sterimol/B1: 2.46434  Sterimol/B2: 3.45989  Sterimol/B3: 5.63021
  Sterimol/B4: 11.3716  Sterimol/L: 18.949 
 
 Surface and Volume Properties
  Accessible surface: 738.843  Positive charged surface: 454.548  Negative charged surface: 281.296  Volume: 424.75
  Hydrophobic surface: 637.011  Hydrophilic surface: 101.832
 
 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.