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


ANALYTICONDISCOVERY-ZINC04237283

 MMsINC code: MMs00033174
Type: Neutral
Formula: C28H26N2O
SMILES:   O=C1N2C(C3CC(CN(C3)Cc3ccccc3)C2)=CC=C1c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H26N2O/c31-28-26(24-11-10-22-8-4-5-9-23(22)15-24)12-13-27-25-14-21(18-30(27)28)17-29(19-25)16-20-6-2-1-3-7-20/h1-13,15,21,25H,14,16-19H2/t21-,25+/m0/s1

Download   format file 
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)=118.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.529 g/mol  logS: -6.53657  SlogP: 5.3676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990451  Sterimol/B1: 2.31415  Sterimol/B2: 4.06359  Sterimol/B3: 4.31161
  Sterimol/B4: 9.70458  Sterimol/L: 16.1461 
 
 Surface and Volume Properties
  Accessible surface: 658.629  Positive charged surface: 417.279  Negative charged surface: 231.376  Volume: 409.75
  Hydrophobic surface: 630.451  Hydrophilic surface: 28.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00033175
ANALYTICONDISCOVERY-ZINC04237283