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PUBCHEM-ZINC06045341

 MMsINC code: MMs03511850
Type: Neutral
Formula: C17H18FN3
SMILES:   Fc1c2[nH]c(-c3cccnc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C17H18FN3/c18-15-8-3-7-14-13(6-1-2-9-19)16(21-17(14)15)12-5-4-10-20-11-12/h3-5,7-8,10-11,21H,1-2,6,9,19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.35 g/mol  logS: -3.23673  SlogP: 3.65037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106355  Sterimol/B1: 2.51961  Sterimol/B2: 3.36714  Sterimol/B3: 3.48154
  Sterimol/B4: 9.1253  Sterimol/L: 13.9067 
 
 Surface and Volume Properties
  Accessible surface: 529.705  Positive charged surface: 355.152  Negative charged surface: 169.27  Volume: 280.875
  Hydrophobic surface: 425.227  Hydrophilic surface: 104.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03511851
PUBCHEM-ZINC06045341