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


IBS-ZINC01322486

 MMsINC code: MMs01767288
Type: Neutral
Formula: C26H30NO3+
SMILES:   O(C)c1cc2c(cc1OC)CC[N+](Cc1ccccc1)(C)C2Cc1ccc(O)cc1
InChI:   InChI=1/C26H29NO3/c1-27(18-20-7-5-4-6-8-20)14-13-21-16-25(29-2)26(30-3)17-23(21)24(27)15-19-9-11-22(28)12-10-19/h4-12,16-17,24H,13-15,18H2,1-3H3/p+1/t24-,27-/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)=177.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.53 g/mol  logS: -4.6459  SlogP: 5.25794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119673  Sterimol/B1: 2.55455  Sterimol/B2: 4.99987  Sterimol/B3: 6.44085
  Sterimol/B4: 6.70377  Sterimol/L: 16.2891 
 
 Surface and Volume Properties
  Accessible surface: 649.948  Positive charged surface: 467.6  Negative charged surface: 182.348  Volume: 408.75
  Hydrophobic surface: 563.765  Hydrophilic surface: 86.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.