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PUBCHEM-ZINC05557954

 MMsINC code: MMs03306450
Type: Ionized
Formula: C21H23F2N2O+
SMILES:   Fc1ccc(cc1)C(ON=C1CC2[NH+](C(C1)CC2)C)c1ccc(F)cc1
InChI:   InChI=1/C21H22F2N2O/c1-25-19-10-11-20(25)13-18(12-19)24-26-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,19-21H,10-13H2,1H3/p+1/b24-18-/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.424 g/mol  logS: -4.61376  SlogP: 3.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132327  Sterimol/B1: 3.65027  Sterimol/B2: 4.25888  Sterimol/B3: 4.34266
  Sterimol/B4: 7.59371  Sterimol/L: 15.1484 
 
 Surface and Volume Properties
  Accessible surface: 605.721  Positive charged surface: 378.268  Negative charged surface: 227.453  Volume: 346.625
  Hydrophobic surface: 561.966  Hydrophilic surface: 43.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03306449
PUBCHEM-ZINC05557954