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CHEMBRIDGE-ZINC00273191

 MMsINC code: MMs00599749
Type: Neutral
Formula: C17H18FN3O
SMILES:   Fc1ccc(cc1)C(=O)N1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C17H18FN3O/c18-15-6-4-14(5-7-15)17(22)21-11-9-20(10-12-21)13-16-3-1-2-8-19-16/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.349 g/mol  logS: -2.42941  SlogP: 2.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757571  Sterimol/B1: 2.53788  Sterimol/B2: 3.5638  Sterimol/B3: 4.15058
  Sterimol/B4: 5.9915  Sterimol/L: 15.046 
 
 Surface and Volume Properties
  Accessible surface: 536.518  Positive charged surface: 353.606  Negative charged surface: 182.912  Volume: 285.25
  Hydrophobic surface: 490.769  Hydrophilic surface: 45.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00599750
CHEMBRIDGE-ZINC00273191