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


NCID-ZINC05542610

 MMsINC code: MMs02472732
Type: Neutral
Formula: C27H34N2O2
SMILES:   Oc1ccccc1\C=N/C1CCC(CC1)CC1CCC(\N=C/c2ccccc2O)CC1
InChI:   InChI=1/C27H34N2O2/c30-26-7-3-1-5-22(26)18-28-24-13-9-20(10-14-24)17-21-11-15-25(16-12-21)29-19-23-6-2-4-8-27(23)31/h1-8,18-21,24-25,30-31H,9-17H2/b28-18-,29-19-/t20-,21-,24-,25+

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)=172.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -5.8637  SlogP: 6.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477882  Sterimol/B1: 2.93274  Sterimol/B2: 2.99124  Sterimol/B3: 4.65416
  Sterimol/B4: 5.75365  Sterimol/L: 21.2149 
 
 Surface and Volume Properties
  Accessible surface: 728.682  Positive charged surface: 523.987  Negative charged surface: 204.695  Volume: 433.5
  Hydrophobic surface: 606.479  Hydrophilic surface: 122.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.