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


PUBCHEM-ZINC03696919

 MMsINC code: MMs03046601
Type: Neutral
Formula: C19H25FN4
SMILES:   Fc1ccccc1-n1nc(c2CCCCNc12)C1CCN(CC1)C
InChI:   InChI=1/C19H25FN4/c1-23-12-9-14(10-13-23)18-15-6-4-5-11-21-19(15)24(22-18)17-8-3-2-7-16(17)20/h2-3,7-8,14,21H,4-6,9-13H2,1H3

Download   format file 
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)=128.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.435 g/mol  logS: -3.04168  SlogP: 3.56877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10004  Sterimol/B1: 3.60363  Sterimol/B2: 3.64366  Sterimol/B3: 4.85229
  Sterimol/B4: 6.96076  Sterimol/L: 15.0434 
 
 Surface and Volume Properties
  Accessible surface: 587.889  Positive charged surface: 445.647  Negative charged surface: 142.241  Volume: 326.875
  Hydrophobic surface: 559.184  Hydrophilic surface: 28.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03046602
PUBCHEM-ZINC03696919