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PUBCHEM-ZINC06622523

 MMsINC code: MMs03826473
Type: Ionized
Formula: C14H17FN3O+
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1C[NH+]1CCOCC1
InChI:   InChI=1/C14H16FN3O/c15-13-3-1-11(2-4-13)14-12(9-16-17-14)10-18-5-7-19-8-6-18/h1-4,9H,5-8,10H2,(H,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.308 g/mol  logS: -2.64962  SlogP: 0.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312565  Sterimol/B1: 2.43735  Sterimol/B2: 4.5697  Sterimol/B3: 5.31753
  Sterimol/B4: 6.19379  Sterimol/L: 10.4131 
 
 Surface and Volume Properties
  Accessible surface: 467.098  Positive charged surface: 338.855  Negative charged surface: 128.244  Volume: 253.125
  Hydrophobic surface: 379.659  Hydrophilic surface: 87.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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
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Parent related molecule:


MMs03826472
PUBCHEM-ZINC06622523