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


PUBCHEM-ZINC03696919

 MMsINC code: MMs03046602
Type: Ionized
Formula: C19H26FN4+
SMILES:   Fc1ccccc1-n1nc(c2CCCCNc12)C1CC[NH+](CC1)C
InChI:   InChI=1/C19H25FN4/c1-23-12-9-14(10-13-23)18-15-6-4-5-11-21-19(15)24(22-18)17-8-3-2-7-16(17)20/h2-3,7-8,14,21H,4-6,9-13H2,1H3/p+1

Download   format file 
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)=64.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.443 g/mol  logS: -3.01729  SlogP: 2.15167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089351  Sterimol/B1: 3.47727  Sterimol/B2: 3.94147  Sterimol/B3: 5.92904
  Sterimol/B4: 6.74739  Sterimol/L: 14.9065 
 
 Surface and Volume Properties
  Accessible surface: 586.311  Positive charged surface: 457.733  Negative charged surface: 128.577  Volume: 333
  Hydrophobic surface: 518.898  Hydrophilic surface: 67.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03046601
PUBCHEM-ZINC03696919