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FDA-ZINC00601282

 MMsINC code: MMs01725217
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccc(cc1)C(=O)CCCN1CCC(N2c3c(NC2=O)cccc3)=CC1
InChI:   InChI=1/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.4785  SlogP: 4.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272744  Sterimol/B1: 2.21694  Sterimol/B2: 3.33315  Sterimol/B3: 4.41885
  Sterimol/B4: 5.62883  Sterimol/L: 21.7 
 
 Surface and Volume Properties
  Accessible surface: 651.207  Positive charged surface: 399.33  Negative charged surface: 251.876  Volume: 359.375
  Hydrophobic surface: 526.407  Hydrophilic surface: 124.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01725218
FDA-ZINC00601282