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CHEMBRIDGE-ZINC04842198

 MMsINC code: MMs00799479
Type: Neutral
Formula: C16H20FN2+
SMILES:   Fc1ccc(cc1)C[NH2+]Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C16H19FN2/c1-19(2)16-9-5-14(6-10-16)12-18-11-13-3-7-15(17)8-4-13/h3-10,18H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.348 g/mol  logS: -3.09128  SlogP: 2.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978244  Sterimol/B1: 2.39107  Sterimol/B2: 3.34557  Sterimol/B3: 4.90766
  Sterimol/B4: 4.92138  Sterimol/L: 16.1099 
 
 Surface and Volume Properties
  Accessible surface: 533.21  Positive charged surface: 375.992  Negative charged surface: 157.218  Volume: 275
  Hydrophobic surface: 504.994  Hydrophilic surface: 28.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00799480
CHEMBRIDGE-ZINC04842198