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ASINEX-ZINC04375195

 MMsINC code: MMs00328077
Type: Neutral
Formula: C21H24FN5O3
SMILES:   Fc1ccccc1CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)c1nccnc1
InChI:   InChI=1/C21H24FN5O3/c1-14(28)25-18(12-15-4-2-3-5-17(15)22)20(29)26-16-6-10-27(11-7-16)21(30)19-13-23-8-9-24-19/h2-5,8-9,13,16,18H,6-7,10-12H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.453 g/mol  logS: -2.09089  SlogP: 1.08387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606389  Sterimol/B1: 2.47609  Sterimol/B2: 3.20177  Sterimol/B3: 5.06519
  Sterimol/B4: 8.91354  Sterimol/L: 19.4943 
 
 Surface and Volume Properties
  Accessible surface: 676.867  Positive charged surface: 472.853  Negative charged surface: 204.014  Volume: 379.25
  Hydrophobic surface: 553.523  Hydrophilic surface: 123.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.