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


CHEMBLOCK-ZINC00755133

 MMsINC code: MMs00509225
Type: Neutral
Formula: C28H33NO3
SMILES:   O(C)c1cc2c(cc1OC)CN(CCC(c1ccccc1)c1ccccc1)C(C)(C)C2O
InChI:   InChI=1/C28H33NO3/c1-28(2)27(30)24-18-26(32-4)25(31-3)17-22(24)19-29(28)16-15-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17-18,23,27,30H,15-16,19H2,1-4H3/t27-/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)=168.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -5.60497  SlogP: 5.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179987  Sterimol/B1: 3.31271  Sterimol/B2: 4.8879  Sterimol/B3: 5.9291
  Sterimol/B4: 8.82166  Sterimol/L: 17.9409 
 
 Surface and Volume Properties
  Accessible surface: 738.929  Positive charged surface: 513.079  Negative charged surface: 225.85  Volume: 442.875
  Hydrophobic surface: 651.12  Hydrophilic surface: 87.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00509226
CHEMBLOCK-ZINC00755133