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ASINEX-ZINC01343547

 MMsINC code: MMs00240980
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccc(cc1)CNC(=O)C1N(CCC1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C21H22FN3O3/c1-14(26)16-4-2-5-18(12-16)24-21(28)25-11-3-6-19(25)20(27)23-13-15-7-9-17(22)10-8-15/h2,4-5,7-10,12,19H,3,6,11,13H2,1H3,(H,23,27)(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -4.4223  SlogP: 3.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512928  Sterimol/B1: 2.39706  Sterimol/B2: 2.84875  Sterimol/B3: 4.14181
  Sterimol/B4: 10.5855  Sterimol/L: 17.487 
 
 Surface and Volume Properties
  Accessible surface: 673.498  Positive charged surface: 412.358  Negative charged surface: 261.14  Volume: 361.75
  Hydrophobic surface: 571.392  Hydrophilic surface: 102.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.