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


PUBCHEM-ZINC05161530

 MMsINC code: MMs03216974
Type: Ionized
Formula: C24H29N3O+2
SMILES:   O(C)c1cc2c3c4c(ccc3n(c2cc1)C)cc[n+](c4)CC[NH+]1CCCCC1
InChI:   InChI=1/C24H28N3O/c1-25-22-9-7-19(28-2)16-20(22)24-21-17-27(13-10-18(21)6-8-23(24)25)15-14-26-11-4-3-5-12-26/h6-10,13,16-17H,3-5,11-12,14-15H2,1-2H3/q+1/p+1

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)=103.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -4.58286  SlogP: 3.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041079  Sterimol/B1: 2.87146  Sterimol/B2: 3.86238  Sterimol/B3: 5.65339
  Sterimol/B4: 8.3338  Sterimol/L: 17.1473 
 
 Surface and Volume Properties
  Accessible surface: 672.043  Positive charged surface: 517.013  Negative charged surface: 134.129  Volume: 393.625
  Hydrophobic surface: 612.568  Hydrophilic surface: 59.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs03216973
PUBCHEM-ZINC05161530