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PUBCHEM-ZINC03686029

 MMsINC code: MMs03041386
Type: Neutral
Formula: C18H18F2N2
SMILES:   Fc1ccc(cc1)-c1[nH]c2c(cc(F)cc2)c1CCCCN
InChI:   InChI=1/C18H18F2N2/c19-13-6-4-12(5-7-13)18-15(3-1-2-10-21)16-11-14(20)8-9-17(16)22-18/h4-9,11,22H,1-3,10,21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.352 g/mol  logS: -4.78985  SlogP: 4.39447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124024  Sterimol/B1: 2.36765  Sterimol/B2: 4.08206  Sterimol/B3: 4.60752
  Sterimol/B4: 7.63869  Sterimol/L: 13.7956 
 
 Surface and Volume Properties
  Accessible surface: 551.787  Positive charged surface: 331.004  Negative charged surface: 215.565  Volume: 290
  Hydrophobic surface: 461.05  Hydrophilic surface: 90.737
 
 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


MMs03041387
PUBCHEM-ZINC03686029