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


CHEMDIV-ZINC04174256

 MMsINC code: MMs00930707
Type: Neutral
Formula: C28H37NO2
SMILES:   O(Cc1ccccc1)CCOC(CC)(C#CCN1CCC(CC1)Cc1ccccc1)C
InChI:   InChI=1/C28H37NO2/c1-3-28(2,31-22-21-30-24-27-13-8-5-9-14-27)17-10-18-29-19-15-26(16-20-29)23-25-11-6-4-7-12-25/h4-9,11-14,26H,3,15-16,18-24H2,1-2H3/t28-/m0/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)=91.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.609 g/mol  logS: -6.09757  SlogP: 5.61298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107683  Sterimol/B1: 2.5498  Sterimol/B2: 4.94786  Sterimol/B3: 5.85736
  Sterimol/B4: 8.90844  Sterimol/L: 15.535 
 
 Surface and Volume Properties
  Accessible surface: 752.682  Positive charged surface: 527.01  Negative charged surface: 225.672  Volume: 461.625
  Hydrophobic surface: 684.893  Hydrophilic surface: 67.789
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00930708
CHEMDIV-ZINC04174256