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


PUBCHEM-ZINC05782913

 MMsINC code: MMs03384119
Type: Neutral
Formula: C24H24N3O2+
SMILES:   OC(C)c1[n+](c2c([nH]1)cccc2)CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C24H23N3O2/c1-16(28)24-25-20-10-4-7-13-23(20)27(24)15-17(29)14-26-21-11-5-2-8-18(21)19-9-3-6-12-22(19)26/h2-13,16-17,28-29H,14-15H2,1H3/p+1/t16-,17+/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)=103.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -5.22664  SlogP: 4.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883509  Sterimol/B1: 2.50708  Sterimol/B2: 2.76243  Sterimol/B3: 4.48773
  Sterimol/B4: 9.40765  Sterimol/L: 14.8063 
 
 Surface and Volume Properties
  Accessible surface: 640.839  Positive charged surface: 370.846  Negative charged surface: 259.127  Volume: 383.75
  Hydrophobic surface: 521.963  Hydrophilic surface: 118.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.