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


IBS-ZINC05459517

 MMsINC code: MMs01950410
Type: Neutral
Formula: C23H21FN3+
SMILES:   Fc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccc(cc1)C)cccc3
InChI:   InChI=1/C23H20FN3/c1-15-6-8-17(9-7-15)22-14-20(16-10-12-18(24)13-11-16)26-23-25-19-4-2-3-5-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/p+1/t20-,22-/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)=21.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.44 g/mol  logS: -6.72771  SlogP: 5.24022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176074  Sterimol/B1: 2.43164  Sterimol/B2: 3.88379  Sterimol/B3: 4.03114
  Sterimol/B4: 9.39541  Sterimol/L: 15.096 
 
 Surface and Volume Properties
  Accessible surface: 605.635  Positive charged surface: 370.572  Negative charged surface: 235.063  Volume: 354.25
  Hydrophobic surface: 544.105  Hydrophilic surface: 61.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01950411
IBS-ZINC05459517