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


CHEMDIV-ZINC02907863

 MMsINC code: MMs00888850
Type: Neutral
Formula: C28H33NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-2-31-26-18-16-25(17-19-26)28(30,24-14-8-4-9-15-24)27(23-12-6-3-7-13-23)22-29-20-10-5-11-21-29/h3-4,6-9,12-19,27,30H,2,5,10-11,20-22H2,1H3/t27-,28-/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)=127.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -5.65736  SlogP: 5.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189118  Sterimol/B1: 4.14578  Sterimol/B2: 4.73181  Sterimol/B3: 5.6273
  Sterimol/B4: 8.67331  Sterimol/L: 16.8119 
 
 Surface and Volume Properties
  Accessible surface: 710.354  Positive charged surface: 498.407  Negative charged surface: 211.947  Volume: 435.625
  Hydrophobic surface: 664.797  Hydrophilic surface: 45.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00888851
CHEMDIV-ZINC02907863