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IBS-ZINC02416696

 MMsINC code: MMs01857054
Type: Ionized
Formula: C22H24FN2O+
SMILES:   Fc1cc2c([nH]cc2C(=O)C[NH+]2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C22H23FN2O/c23-18-6-7-21-19(13-18)20(14-24-21)22(26)15-25-10-8-17(9-11-25)12-16-4-2-1-3-5-16/h1-7,13-14,17,24H,8-12,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.445 g/mol  logS: -4.9197  SlogP: 3.02727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616138  Sterimol/B1: 2.44122  Sterimol/B2: 3.19182  Sterimol/B3: 5.20115
  Sterimol/B4: 6.277  Sterimol/L: 18.6666 
 
 Surface and Volume Properties
  Accessible surface: 626.169  Positive charged surface: 391.006  Negative charged surface: 229.313  Volume: 353.125
  Hydrophobic surface: 540.537  Hydrophilic surface: 85.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01857053
IBS-ZINC02416696