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COMGENEX-ZINC00252519

 MMsINC code: MMs01121062
Type: Ionized
Formula: C16H19FN3O+
SMILES:   Fc1ccc(N(CC[NH3+])C(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C16H18FN3O/c1-12-2-6-14(7-3-12)19-16(21)20(11-10-18)15-8-4-13(17)5-9-15/h2-9H,10-11,18H2,1H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.346 g/mol  logS: -3.58193  SlogP: 2.41452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394659  Sterimol/B1: 2.96713  Sterimol/B2: 2.99555  Sterimol/B3: 4.58597
  Sterimol/B4: 6.16944  Sterimol/L: 16.1687 
 
 Surface and Volume Properties
  Accessible surface: 547.918  Positive charged surface: 347.595  Negative charged surface: 200.323  Volume: 286
  Hydrophobic surface: 440.736  Hydrophilic surface: 107.182
 
 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:


MMs01121061
COMGENEX-ZINC00252519