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


PUBCHEM-ZINC06256341

 MMsINC code: MMs03641810
Type: Ionized
Formula: C17H17FN3+
SMILES:   Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ncc(cc1)C
InChI:   InChI=1/C17H16FN3/c1-10-2-4-15(20-9-10)17-16-12(6-7-19-17)13-8-11(18)3-5-14(13)21-16/h2-5,8-9,17,19,21H,6-7H2,1H3/p+1/t17-/m1/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)=47.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.342 g/mol  logS: -2.84581  SlogP: 2.31479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752066  Sterimol/B1: 2.94477  Sterimol/B2: 3.63487  Sterimol/B3: 3.783
  Sterimol/B4: 6.96997  Sterimol/L: 15.2524 
 
 Surface and Volume Properties
  Accessible surface: 516.512  Positive charged surface: 346.888  Negative charged surface: 164.517  Volume: 274.375
  Hydrophobic surface: 446.207  Hydrophilic surface: 70.305
 
 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:  
   
Parent related molecule:


MMs03641809
PUBCHEM-ZINC06256341