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ASINEX-ZINC00068752

 MMsINC code: MMs00068604
Type: Neutral
Formula: C17H18FN3O
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C17H18FN3O/c18-15-5-3-4-14(12-15)17(22)21-10-8-20(9-11-21)13-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3521 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: 0.0769139  Sterimol/B1: 2.56303  Sterimol/B2: 3.55672  Sterimol/B3: 4.13269
  Sterimol/B4: 5.97511  Sterimol/L: 15.0443 
 
 Surface and Volume Properties
  Accessible surface: 536.049  Positive charged surface: 353.607  Negative charged surface: 182.442  Volume: 285.375
  Hydrophobic surface: 490.114  Hydrophilic surface: 45.935
 
 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


MMs00068605
ASINEX-ZINC00068752