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


CHEMBLOCK-ZINC04572999

 MMsINC code: MMs00557433
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C(=O)C1(CCN(CC1)CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1)CC
InChI:   InChI=1/C26H28N2O3/c1-2-31-25(30)26(21-11-4-3-5-12-21)15-17-28(18-16-26)19-24(29)27-23-14-8-10-20-9-6-7-13-22(20)23/h3-14H,2,15-19H2,1H3,(H,27,29)

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)=137.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.22899  SlogP: 4.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941795  Sterimol/B1: 2.53732  Sterimol/B2: 2.98944  Sterimol/B3: 5.90066
  Sterimol/B4: 8.92209  Sterimol/L: 19.1838 
 
 Surface and Volume Properties
  Accessible surface: 716.569  Positive charged surface: 454.484  Negative charged surface: 250.529  Volume: 416.125
  Hydrophobic surface: 646.998  Hydrophilic surface: 69.571
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00557434
CHEMBLOCK-ZINC04572999