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


IBS-ZINC04729520

 MMsINC code: MMs01890024
Type: Neutral
Formula: C28H27NO2
SMILES:   O1CC2C3(Oc4c(N3C(=CC2c2ccccc2)c2ccccc2)cccc4)CC1(C)C
InChI:   InChI=1/C28H27NO2/c1-27(2)19-28-23(18-30-27)22(20-11-5-3-6-12-20)17-25(21-13-7-4-8-14-21)29(28)24-15-9-10-16-26(24)31-28/h3-17,22-23H,18-19H2,1-2H3/t22-,23+,28+/m0/s1

Download   format file 
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)=162.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.529 g/mol  logS: -6.98351  SlogP: 6.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426943  Sterimol/B1: 1.99784  Sterimol/B2: 3.88522  Sterimol/B3: 7.20302
  Sterimol/B4: 10.0278  Sterimol/L: 14.1719 
 
 Surface and Volume Properties
  Accessible surface: 616.569  Positive charged surface: 390.211  Negative charged surface: 226.359  Volume: 411.25
  Hydrophobic surface: 571.078  Hydrophilic surface: 45.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.