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


PUBCHEM-ZINC05890742

 MMsINC code: MMs03431556
Type: Neutral
Formula: C23H25N4O3+
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C23H24N4O3/c1-30-20-10-8-18(9-11-20)16-21(26-22(28)19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H2,25,26,28,29)/p+1/b21-16+

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)=125.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -4.56318  SlogP: 2.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777555  Sterimol/B1: 1.969  Sterimol/B2: 2.20447  Sterimol/B3: 5.57864
  Sterimol/B4: 11.1269  Sterimol/L: 18.3357 
 
 Surface and Volume Properties
  Accessible surface: 716.538  Positive charged surface: 519.234  Negative charged surface: 197.304  Volume: 395.125
  Hydrophobic surface: 540.282  Hydrophilic surface: 176.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.