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


PUBCHEM-ZINC03735430

 MMsINC code: MMs03063529
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCC)cc1
InChI:   InChI=1/C26H26N2O2/c1-2-29-20-10-8-19(9-11-20)25-26-22(14-15-27-25)23-16-21(12-13-24(23)28-26)30-17-18-6-4-3-5-7-18/h3-13,16,25,27-28H,2,14-15,17H2,1H3/t25-/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)=96.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.71584  SlogP: 5.74257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574145  Sterimol/B1: 2.20937  Sterimol/B2: 3.19076  Sterimol/B3: 4.67324
  Sterimol/B4: 9.44469  Sterimol/L: 21.9955 
 
 Surface and Volume Properties
  Accessible surface: 727.677  Positive charged surface: 478.725  Negative charged surface: 243.247  Volume: 402.25
  Hydrophobic surface: 652.156  Hydrophilic surface: 75.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03063530
PUBCHEM-ZINC03735430