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IBS-ZINC05246744

 MMsINC code: MMs01934259
Type: Neutral
Formula: C16H20FN3O
SMILES:   Fc1cc2cc([nH]c2cc1)C(=O)N(C)C1CCN(CC1)C
InChI:   InChI=1/C16H20FN3O/c1-19-7-5-13(6-8-19)20(2)16(21)15-10-11-9-12(17)3-4-14(11)18-15/h3-4,9-10,13,18H,5-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.354 g/mol  logS: -2.61309  SlogP: 2.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482859  Sterimol/B1: 3.5032  Sterimol/B2: 3.60393  Sterimol/B3: 3.74708
  Sterimol/B4: 4.41836  Sterimol/L: 17.321 
 
 Surface and Volume Properties
  Accessible surface: 521.432  Positive charged surface: 357.432  Negative charged surface: 158.526  Volume: 279.75
  Hydrophobic surface: 476.728  Hydrophilic surface: 44.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01934260
IBS-ZINC05246744