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PUBCHEM-ZINC03690230

 MMsINC code: MMs03043493
Type: Neutral
Formula: C18H19FN2
SMILES:   Fc1cc(ccc1)-c1[nH]c2c(cccc2)c1CCCCN
InChI:   InChI=1/C18H19FN2/c19-14-7-5-6-13(12-14)18-16(9-3-4-11-20)15-8-1-2-10-17(15)21-18/h1-2,5-8,10,12,21H,3-4,9,11,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.362 g/mol  logS: -4.49487  SlogP: 4.25537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124766  Sterimol/B1: 2.79278  Sterimol/B2: 3.49075  Sterimol/B3: 3.59521
  Sterimol/B4: 8.75285  Sterimol/L: 13.8293 
 
 Surface and Volume Properties
  Accessible surface: 546.612  Positive charged surface: 335.204  Negative charged surface: 206.414  Volume: 286.625
  Hydrophobic surface: 456.57  Hydrophilic surface: 90.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03043494
PUBCHEM-ZINC03690230