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


CHEMDIV-ZINC06901191

 MMsINC code: MMs01059135
Type: Neutral
Formula: C19H24FN5O
SMILES:   Fc1ccccc1N1CCN(CC1)CCNC(=O)c1[nH]nc(c1)C1CC1
InChI:   InChI=1/C19H24FN5O/c20-15-3-1-2-4-18(15)25-11-9-24(10-12-25)8-7-21-19(26)17-13-16(22-23-17)14-5-6-14/h1-4,13-14H,5-12H2,(H,21,26)(H,22,23)

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)=135.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.433 g/mol  logS: -2.79832  SlogP: 1.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289541  Sterimol/B1: 2.31387  Sterimol/B2: 2.36948  Sterimol/B3: 4.86652
  Sterimol/B4: 5.28263  Sterimol/L: 22.0544 
 
 Surface and Volume Properties
  Accessible surface: 651.665  Positive charged surface: 431.039  Negative charged surface: 220.626  Volume: 347.625
  Hydrophobic surface: 487.483  Hydrophilic surface: 164.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01059136
CHEMDIV-ZINC06901191