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PUBCHEM-ZINC03687737

 MMsINC code: MMs03042247
Type: Ionized
Formula: C24H24FN2+
SMILES:   Fc1c2[nH]c(-c3ccc(cc3)-c3ccccc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C24H23FN2/c25-22-11-6-10-21-20(9-4-5-16-26)23(27-24(21)22)19-14-12-18(13-15-19)17-7-2-1-3-8-17/h1-3,6-8,10-15,27H,4-5,9,16,26H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.468 g/mol  logS: -6.89686  SlogP: 5.20557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065312  Sterimol/B1: 3.54809  Sterimol/B2: 3.76534  Sterimol/B3: 6.67522
  Sterimol/B4: 7.23428  Sterimol/L: 18.0741 
 
 Surface and Volume Properties
  Accessible surface: 672.536  Positive charged surface: 433.009  Negative charged surface: 228.865  Volume: 371
  Hydrophobic surface: 569.446  Hydrophilic surface: 103.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042246
PUBCHEM-ZINC03687737