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ASINEX-ZINC01358415

 MMsINC code: MMs00245194
Type: Neutral
Formula: C17H18FN3O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1cnc(NC(=O)C(C)C)cc1C
InChI:   InChI=1/C17H18FN3O2/c1-10(2)16(22)21-15-7-11(3)14(9-19-15)20-17(23)12-5-4-6-13(18)8-12/h4-10H,1-3H3,(H,20,23)(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.348 g/mol  logS: -3.47643  SlogP: 3.37592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214044  Sterimol/B1: 2.14966  Sterimol/B2: 2.92187  Sterimol/B3: 3.17812
  Sterimol/B4: 7.39426  Sterimol/L: 18.274 
 
 Surface and Volume Properties
  Accessible surface: 576.027  Positive charged surface: 347.875  Negative charged surface: 228.152  Volume: 296.875
  Hydrophobic surface: 454.487  Hydrophilic surface: 121.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.