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


PUBCHEM-ZINC05714724

 MMsINC code: MMs03356392
Type: Neutral
Formula: C27H34N2O2
SMILES:   O(C)c1ccc(cc1)C(Nc1ncccc1)c1cc(cc(C(C)(C)C)c1O)C(C)(C)C
InChI:   InChI=1/C27H34N2O2/c1-26(2,3)19-16-21(25(30)22(17-19)27(4,5)6)24(29-23-10-8-9-15-28-23)18-11-13-20(31-7)14-12-18/h8-17,24,30H,1-7H3,(H,28,29)/t24-/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)=135.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -7.1844  SlogP: 6.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.519795  Sterimol/B1: 2.86622  Sterimol/B2: 6.51622  Sterimol/B3: 7.44345
  Sterimol/B4: 8.21597  Sterimol/L: 14.5394 
 
 Surface and Volume Properties
  Accessible surface: 709.503  Positive charged surface: 487.441  Negative charged surface: 222.063  Volume: 443.5
  Hydrophobic surface: 563.048  Hydrophilic surface: 146.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.