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


CHEMBRIDGE-ZINC04902750

 MMsINC code: MMs00809916
Type: Neutral
Formula: C28H26N2O2
SMILES:   O=C(N1CC(N(CC1C)C(=O)c1c2c(ccc1)cccc2)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H26N2O2/c1-19-17-30(28(32)26-16-8-12-22-10-4-6-14-24(22)26)20(2)18-29(19)27(31)25-15-7-11-21-9-3-5-13-23(21)25/h3-16,19-20H,17-18H2,1-2H3/t19-,20-/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)=173.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -7.81852  SlogP: 5.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816855  Sterimol/B1: 2.37727  Sterimol/B2: 3.1928  Sterimol/B3: 6.687
  Sterimol/B4: 7.03158  Sterimol/L: 18.4786 
 
 Surface and Volume Properties
  Accessible surface: 678.75  Positive charged surface: 381.195  Negative charged surface: 280.845  Volume: 418.875
  Hydrophobic surface: 606.637  Hydrophilic surface: 72.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.