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ENAMINE-ZINC04206137

 MMsINC code: MMs01534002
Type: Tautomer
Formula: C15H16FN
SMILES:   Fc1cc(ccc1)C(N)c1ccc(cc1)CC
InChI:   InChI=1/C15H16FN/c1-2-11-6-8-12(9-7-11)15(17)13-4-3-5-14(16)10-13/h3-10,15H,2,17H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.298 g/mol  logS: -4.10182  SlogP: 3.53167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193764  Sterimol/B1: 2.47159  Sterimol/B2: 3.83341  Sterimol/B3: 4.18852
  Sterimol/B4: 6.3831  Sterimol/L: 12.8008 
 
 Surface and Volume Properties
  Accessible surface: 461.167  Positive charged surface: 265.996  Negative charged surface: 195.171  Volume: 237.75
  Hydrophobic surface: 387.869  Hydrophilic surface: 73.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs01534001
ENAMINE-ZINC04206137