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ENAMINE-ZINC06784919

 MMsINC code: MMs01696024
Type: Neutral
Formula: C19H21FN3+
SMILES:   Fc1ccc(-n2nc(C)c(C[NH2+]Cc3ccccc3)c2C)cc1
InChI:   InChI=1/C19H20FN3/c1-14-19(13-21-12-16-6-4-3-5-7-16)15(2)23(22-14)18-10-8-17(20)9-11-18/h3-11,21H,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.396 g/mol  logS: -3.94456  SlogP: 3.42464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945516  Sterimol/B1: 2.09084  Sterimol/B2: 3.8855  Sterimol/B3: 3.91132
  Sterimol/B4: 8.14222  Sterimol/L: 17.17 
 
 Surface and Volume Properties
  Accessible surface: 587.671  Positive charged surface: 342.313  Negative charged surface: 245.358  Volume: 318.75
  Hydrophobic surface: 549.919  Hydrophilic surface: 37.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01696025
ENAMINE-ZINC06784919