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


IBS-ZINC02205284

 MMsINC code: MMs01802215
Type: Neutral
Formula: C29H34N2O
SMILES:   O(CCCn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C29H34N2O/c1-21(2)19-24-13-15-25(16-14-24)23(4)29-30-27-11-5-6-12-28(27)31(29)17-8-18-32-26-10-7-9-22(3)20-26/h5-7,9-16,20-21,23H,8,17-19H2,1-4H3/t23-/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)=92.7262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.604 g/mol  logS: -8.0751  SlogP: 7.43049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575885  Sterimol/B1: 3.16901  Sterimol/B2: 3.217  Sterimol/B3: 5.35395
  Sterimol/B4: 10.9747  Sterimol/L: 21.6927 
 
 Surface and Volume Properties
  Accessible surface: 797.258  Positive charged surface: 507.777  Negative charged surface: 289.481  Volume: 459.625
  Hydrophobic surface: 722.049  Hydrophilic surface: 75.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.