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PUBCHEM-ZINC03735591

 MMsINC code: MMs03063613
Type: Neutral
Formula: C18H17FN2O
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1ccccc1OC
InChI:   InChI=1/C18H17FN2O/c1-22-16-5-3-2-4-13(16)17-18-12(8-9-20-17)14-10-11(19)6-7-15(14)21-18/h2-7,10,17,20-21H,8-9H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.345 g/mol  logS: -3.86533  SlogP: 3.64617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17709  Sterimol/B1: 2.42219  Sterimol/B2: 2.878  Sterimol/B3: 6.21465
  Sterimol/B4: 7.69984  Sterimol/L: 13.7138 
 
 Surface and Volume Properties
  Accessible surface: 519.298  Positive charged surface: 329.534  Negative charged surface: 184.358  Volume: 282.5
  Hydrophobic surface: 493.868  Hydrophilic surface: 25.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063614
PUBCHEM-ZINC03735591