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PUBCHEM-ZINC03635279

 MMsINC code: MMs03029395
Type: Neutral
Formula: C18H17FN2
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3C)c1ccccc1
InChI:   InChI=1/C18H17FN2/c1-11-10-20-17(12-5-3-2-4-6-12)18-16(11)14-9-13(19)7-8-15(14)21-18/h2-9,11,17,20-21H,10H2,1H3/t11-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.346 g/mol  logS: -4.01672  SlogP: 4.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117009  Sterimol/B1: 2.85625  Sterimol/B2: 3.47245  Sterimol/B3: 4.30442
  Sterimol/B4: 7.9422  Sterimol/L: 13.8494 
 
 Surface and Volume Properties
  Accessible surface: 504.313  Positive charged surface: 298.912  Negative charged surface: 200.202  Volume: 276.375
  Hydrophobic surface: 448.883  Hydrophilic surface: 55.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03029396
PUBCHEM-ZINC03635279