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


IFLAB-ZINC04315270

 MMsINC code: MMs02039342
Type: Ionized
Formula: C19H21FN3+
SMILES:   Fc1cc(ccc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20FN3/c20-16-5-3-4-14(12-16)13-23-10-8-15(9-11-23)19-21-17-6-1-2-7-18(17)22-19/h1-7,12,15H,8-11,13H2,(H,21,22)/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)=37.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.396 g/mol  logS: -4.03475  SlogP: 2.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730593  Sterimol/B1: 2.89955  Sterimol/B2: 3.65703  Sterimol/B3: 3.95202
  Sterimol/B4: 5.77325  Sterimol/L: 17.647 
 
 Surface and Volume Properties
  Accessible surface: 569.291  Positive charged surface: 364.062  Negative charged surface: 205.23  Volume: 310.25
  Hydrophobic surface: 510.129  Hydrophilic surface: 59.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02039340
IFLAB-ZINC04315270