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


PUBCHEM-ZINC05581989

 MMsINC code: MMs03313618
Type: Neutral
Formula: C27H26N3O+
SMILES:   O(C)c1cc\2c(-n3[n+](C)c(cc3/C/2=C\c2ccc(N(C)C)cc2)-c2ccccc2)
cc1
InChI:   InChI=1/C27H26N3O/c1-28(2)21-12-10-19(11-13-21)16-23-24-17-22(31-4)14-15-25(24)30-27(23)18-26(29(30)3)20-8-6-5-7-9-20/h5-18H,1-4H3/q+1

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)=213.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.525 g/mol  logS: -6.31357  SlogP: 5.12219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365211  Sterimol/B1: 2.95113  Sterimol/B2: 3.67545  Sterimol/B3: 4.77412
  Sterimol/B4: 8.74833  Sterimol/L: 17.9548 
 
 Surface and Volume Properties
  Accessible surface: 698.549  Positive charged surface: 489.328  Negative charged surface: 209.221  Volume: 417.5
  Hydrophobic surface: 661.687  Hydrophilic surface: 36.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.