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


PEAKDALE-ZINC01738747

 MMsINC code: MMs02614494
Type: Neutral
Formula: C17H19FN5+
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCn2cc[nH+]c2)c1)C
InChI:   InChI=1/C17H18FN5/c1-13-21-16(14-3-5-15(18)6-4-14)11-17(22-13)20-7-2-9-23-10-8-19-12-23/h3-6,8,10-12H,2,7,9H2,1H3,(H,20,21,22)/p+1

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)=25.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.372 g/mol  logS: -3.54786  SlogP: 2.97532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341175  Sterimol/B1: 2.13006  Sterimol/B2: 2.98675  Sterimol/B3: 3.91949
  Sterimol/B4: 9.4142  Sterimol/L: 18.0754 
 
 Surface and Volume Properties
  Accessible surface: 612.048  Positive charged surface: 445.525  Negative charged surface: 161.864  Volume: 310.375
  Hydrophobic surface: 441.549  Hydrophilic surface: 170.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02614495
PEAKDALE-ZINC01738747