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


NCID-ZINC01673363

 MMsINC code: MMs02309272
Type: Neutral
Formula: C18H27FN3+
SMILES:   Fc1cc(NC(CCC[NH+](CC)CC)C)c2ncccc2c1
InChI:   InChI=1/C18H26FN3/c1-4-22(5-2)11-7-8-14(3)21-17-13-16(19)12-15-9-6-10-20-18(15)17/h6,9-10,12-14,21H,4-5,7-8,11H2,1-3H3/p+1/t14-/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)=59.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.433 g/mol  logS: -3.32353  SlogP: 2.8792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15582  Sterimol/B1: 2.20246  Sterimol/B2: 5.09067  Sterimol/B3: 5.3867
  Sterimol/B4: 6.89488  Sterimol/L: 14.8923 
 
 Surface and Volume Properties
  Accessible surface: 609.708  Positive charged surface: 435.334  Negative charged surface: 169.299  Volume: 327.25
  Hydrophobic surface: 512.442  Hydrophilic surface: 97.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules


MMs02309273
NCID-ZINC01673363