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


PUBCHEM-ZINC05696056

 MMsINC code: MMs03351612
Type: Neutral
Formula: C23H23FN5O2+
SMILES:   Fc1ccc(N2CCC[n+]3c4c([nH]c23)N(C)C(=O)N(Cc2ccc(cc2)C)C4=O)cc
1
InChI:   InChI=1/C23H22FN5O2/c1-15-4-6-16(7-5-15)14-29-21(30)19-20(26(2)23(29)31)25-22-27(12-3-13-28(19)22)18-10-8-17(24)9-11-18/h4-11H,3,12-14H2,1-2H3/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)=37.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.468 g/mol  logS: -5.90436  SlogP: 4.03652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103551  Sterimol/B1: 2.22741  Sterimol/B2: 4.95965  Sterimol/B3: 6.07295
  Sterimol/B4: 6.53457  Sterimol/L: 18.8488 
 
 Surface and Volume Properties
  Accessible surface: 678.188  Positive charged surface: 462.596  Negative charged surface: 215.592  Volume: 391
  Hydrophobic surface: 586.633  Hydrophilic surface: 91.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.