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PUBCHEM-ZINC03687713

 MMsINC code: MMs03042220
Type: Neutral
Formula: C18H19FN2
SMILES:   Fc1c2[nH]c(-c3ccccc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C18H19FN2/c19-16-11-6-10-15-14(9-4-5-12-20)17(21-18(15)16)13-7-2-1-3-8-13/h1-3,6-8,10-11,21H,4-5,9,12,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4935 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: 0.124586  Sterimol/B1: 2.23659  Sterimol/B2: 3.46607  Sterimol/B3: 3.50113
  Sterimol/B4: 9.20183  Sterimol/L: 13.8837 
 
 Surface and Volume Properties
  Accessible surface: 535.276  Positive charged surface: 340.749  Negative charged surface: 189.883  Volume: 285.75
  Hydrophobic surface: 446.519  Hydrophilic surface: 88.757
 
 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


MMs03042221
PUBCHEM-ZINC03687713