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PUBCHEM-ZINC05974964

 MMsINC code: MMs03470652
Type: Ionized
Formula: C22H21FN3+
SMILES:   Fc1ccc(cc1)C([NH2+]Cc1c2c(ccc1)cccc2)Cn1ccnc1
InChI:   InChI=1/C22H20FN3/c23-20-10-8-18(9-11-20)22(15-26-13-12-24-16-26)25-14-19-6-3-5-17-4-1-2-7-21(17)19/h1-13,16,22,25H,14-15H2/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.429 g/mol  logS: -5.33432  SlogP: 4.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125699  Sterimol/B1: 3.15693  Sterimol/B2: 4.63818  Sterimol/B3: 5.63322
  Sterimol/B4: 6.38217  Sterimol/L: 15.4174 
 
 Surface and Volume Properties
  Accessible surface: 589.981  Positive charged surface: 352.199  Negative charged surface: 228.226  Volume: 349.375
  Hydrophobic surface: 546.036  Hydrophilic surface: 43.945
 
 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:


MMs03470651
PUBCHEM-ZINC05974964