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


PUBCHEM-ZINC05985454

 MMsINC code: MMs03477801
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C)CC(=O)N1CCCCCC1
InChI:   InChI=1/C26H34N2O3/c1-26(2,3)18-12-13-22-20(16-18)24(19-10-6-7-11-21(19)27-22)25(30)31-17-23(29)28-14-8-4-5-9-15-28/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3/t18-/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)=121.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -6.52734  SlogP: 4.94514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745494  Sterimol/B1: 2.46183  Sterimol/B2: 3.11751  Sterimol/B3: 5.67049
  Sterimol/B4: 11.1909  Sterimol/L: 16.3228 
 
 Surface and Volume Properties
  Accessible surface: 713.573  Positive charged surface: 481.634  Negative charged surface: 226.162  Volume: 429.5
  Hydrophobic surface: 589.122  Hydrophilic surface: 124.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.