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CHEMBRIDGE-ZINC02407363

 MMsINC code: MMs00708820
Type: Ionized
Formula: C21H23FNO2+
SMILES:   Fc1ccc(cc1)C[NH2+]CCC(c1ccccc1OC)c1occc1
InChI:   InChI=1/C21H22FNO2/c1-24-20-6-3-2-5-18(20)19(21-7-4-14-25-21)12-13-23-15-16-8-10-17(22)11-9-16/h2-11,14,19,23H,12-13,15H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.418 g/mol  logS: -4.87152  SlogP: 3.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115737  Sterimol/B1: 2.25295  Sterimol/B2: 2.39458  Sterimol/B3: 6.24674
  Sterimol/B4: 9.73922  Sterimol/L: 16.5494 
 
 Surface and Volume Properties
  Accessible surface: 645.655  Positive charged surface: 411.538  Negative charged surface: 234.117  Volume: 345
  Hydrophobic surface: 612.68  Hydrophilic surface: 32.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00708819
CHEMBRIDGE-ZINC02407363