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


NIH-ZINC04093235

 MMsINC code: MMs02530887
Type: Ionized
Formula: C24H27FN7O+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(c1cc2c(nccc2)cc1)c1nnnn1CCOC
InChI:   InChI=1/C24H26FN7O/c1-33-16-15-32-24(27-28-29-32)23(19-8-9-21-18(17-19)5-4-10-26-21)31-13-11-30(12-14-31)22-7-3-2-6-20(22)25/h2-10,17,23H,11-16H2,1H3/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)=120.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.526 g/mol  logS: -3.573  SlogP: 1.8632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902591  Sterimol/B1: 2.37085  Sterimol/B2: 4.94772  Sterimol/B3: 6.21901
  Sterimol/B4: 6.70048  Sterimol/L: 18.3549 
 
 Surface and Volume Properties
  Accessible surface: 695.092  Positive charged surface: 467.536  Negative charged surface: 191.744  Volume: 431.375
  Hydrophobic surface: 610.66  Hydrophilic surface: 84.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02530886
NIH-ZINC04093235