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PUBCHEM-ZINC06045474

 MMsINC code: MMs03511990
Type: Ionized
Formula: C16H19FN3+
SMILES:   Fc1ccccc1C([NH+]1CCNCC1)c1ncccc1
InChI:   InChI=1/C16H18FN3/c17-14-6-2-1-5-13(14)16(15-7-3-4-8-19-15)20-11-9-18-10-12-20/h1-8,16,18H,9-12H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.347 g/mol  logS: -2.10538  SlogP: 0.8937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247579  Sterimol/B1: 2.49365  Sterimol/B2: 3.22202  Sterimol/B3: 5.31577
  Sterimol/B4: 8.52618  Sterimol/L: 11.2629 
 
 Surface and Volume Properties
  Accessible surface: 495.426  Positive charged surface: 349.325  Negative charged surface: 146.101  Volume: 273.75
  Hydrophobic surface: 453.487  Hydrophilic surface: 41.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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
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Parent related molecule:


MMs03511989
PUBCHEM-ZINC06045474