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


ASINEX-ZINC04135213

 MMsINC code: MMs00309670
Type: Neutral
Formula: C28H34N2O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C28H34N2O/c31-27(28-18-21-15-22(19-28)17-23(16-21)20-28)30-13-11-29(12-14-30)26(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,21-23,26H,11-20H2/t21-,22+,23-,28-

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)=164.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.593 g/mol  logS: -6.63752  SlogP: 5.2321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100936  Sterimol/B1: 2.50194  Sterimol/B2: 3.45495  Sterimol/B3: 4.52831
  Sterimol/B4: 8.93613  Sterimol/L: 16.7753 
 
 Surface and Volume Properties
  Accessible surface: 672.022  Positive charged surface: 471.504  Negative charged surface: 200.518  Volume: 424.875
  Hydrophobic surface: 646.433  Hydrophilic surface: 25.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00309671
ASINEX-ZINC04135213