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


PUBCHEM-ZINC06195254

 MMsINC code: MMs03598155
Type: Neutral
Formula: C24H25N2O2+
SMILES:   O(CCCC[n+]1c2c([nH]c1C(O)c1ccccc1)cccc2)c1ccccc1
InChI:   InChI=1/C24H24N2O2/c27-23(19-11-3-1-4-12-19)24-25-21-15-7-8-16-22(21)26(24)17-9-10-18-28-20-13-5-2-6-14-20/h1-8,11-16,23,27H,9-10,17-18H2/p+1/t23-/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)=113.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.476 g/mol  logS: -5.2932  SlogP: 4.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106168  Sterimol/B1: 2.12444  Sterimol/B2: 3.05342  Sterimol/B3: 4.99306
  Sterimol/B4: 10.3132  Sterimol/L: 17.2508 
 
 Surface and Volume Properties
  Accessible surface: 652.929  Positive charged surface: 385.631  Negative charged surface: 267.298  Volume: 380.5
  Hydrophobic surface: 568.405  Hydrophilic surface: 84.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.