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


IBS-ZINC05346264

 MMsINC code: MMs01941885
Type: Neutral
Formula: C16H20FN3O
SMILES:   Fc1cc2cc([nH]c2cc1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C16H20FN3O/c1-2-20-7-3-4-13(20)10-18-16(21)15-9-11-8-12(17)5-6-14(11)19-15/h5-6,8-9,13,19H,2-4,7,10H2,1H3,(H,18,21)/t13-/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)=28.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.354 g/mol  logS: -3.04629  SlogP: 2.5211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336932  Sterimol/B1: 2.46682  Sterimol/B2: 2.81012  Sterimol/B3: 3.83518
  Sterimol/B4: 6.14257  Sterimol/L: 17.4987 
 
 Surface and Volume Properties
  Accessible surface: 547.356  Positive charged surface: 351.29  Negative charged surface: 191.02  Volume: 283.25
  Hydrophobic surface: 459.469  Hydrophilic surface: 87.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01941886
IBS-ZINC05346264