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


NCID-ZINC01679626

 MMsINC code: MMs02314207
Type: Neutral
Formula: C28H41NO2
SMILES:   Oc1ccc(cc1CN(Cc1cc(ccc1O)C(C)(C)C)C1CCCCC1)C(C)(C)C
InChI:   InChI=1/C28H41NO2/c1-27(2,3)22-12-14-25(30)20(16-22)18-29(24-10-8-7-9-11-24)19-21-17-23(28(4,5)6)13-15-26(21)31/h12-17,24,30-31H,7-11,18-19H2,1-6H3

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)=120.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.641 g/mol  logS: -7.81063  SlogP: 7.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149559  Sterimol/B1: 2.45496  Sterimol/B2: 4.18492  Sterimol/B3: 4.61564
  Sterimol/B4: 9.75643  Sterimol/L: 16.5134 
 
 Surface and Volume Properties
  Accessible surface: 704.598  Positive charged surface: 492.9  Negative charged surface: 211.698  Volume: 457.375
  Hydrophobic surface: 556.574  Hydrophilic surface: 148.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02314208
NCID-ZINC01679626