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


CHEMBRIDGE-ZINC04846069

 MMsINC code: MMs00802819
Type: Neutral
Formula: C19H20FN2+
SMILES:   Fc1ccc(cc1)\C=C\c1[nH+]c2c(n1CCCC)cccc2
InChI:   InChI=1/C19H19FN2/c1-2-3-14-22-18-7-5-4-6-17(18)21-19(22)13-10-15-8-11-16(20)12-9-15/h4-13H,2-3,14H2,1H3/p+1/b13-10+

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)=34.0152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.381 g/mol  logS: -5.09248  SlogP: 4.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571757  Sterimol/B1: 2.15995  Sterimol/B2: 2.52628  Sterimol/B3: 4.13518
  Sterimol/B4: 10.3404  Sterimol/L: 16.2775 
 
 Surface and Volume Properties
  Accessible surface: 579.293  Positive charged surface: 356.465  Negative charged surface: 222.828  Volume: 305.25
  Hydrophobic surface: 510.782  Hydrophilic surface: 68.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs00802820
CHEMBRIDGE-ZINC04846069