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


PUBCHEM-ZINC03918428

 MMsINC code: MMs03084589
Type: Neutral
Formula: C28H31NO2
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C1c2c(cc(O)cc2)CCC1c1ccccc1
InChI:   InChI=1/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,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)=133.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -6.54444  SlogP: 5.72867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107982  Sterimol/B1: 2.46741  Sterimol/B2: 4.02829  Sterimol/B3: 4.08347
  Sterimol/B4: 12.0604  Sterimol/L: 16.7635 
 
 Surface and Volume Properties
  Accessible surface: 708.763  Positive charged surface: 509.373  Negative charged surface: 199.39  Volume: 423.75
  Hydrophobic surface: 650.744  Hydrophilic surface: 58.019
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03084590
PUBCHEM-ZINC03918428