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


CHEMDIV-ZINC04793124

 MMsINC code: MMs00956741
Type: Neutral
Formula: C28H27N3O3
SMILES:   O(C)c1ccc(cc1NC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc2
)C
InChI:   InChI=1/C28H27N3O3/c1-17-13-14-24(34-4)22(15-17)29-27(32)25-19-10-5-6-11-20(19)28(33)31(3)26(25)21-16-30(2)23-12-8-7-9-18(21)23/h5-16,25-26H,1-4H3,(H,29,32)/t25-,26+/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)=125.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.542 g/mol  logS: -5.95599  SlogP: 5.49922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21367  Sterimol/B1: 2.55888  Sterimol/B2: 3.30255  Sterimol/B3: 7.94251
  Sterimol/B4: 8.22639  Sterimol/L: 16.6888 
 
 Surface and Volume Properties
  Accessible surface: 739.917  Positive charged surface: 500.335  Negative charged surface: 236.059  Volume: 443.875
  Hydrophobic surface: 687.178  Hydrophilic surface: 52.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.