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CHEMDIV-ZINC06894814

 MMsINC code: MMs01056720
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccccc1NC(=O)C1CC2N(CCC2)C12c1c(N(C)C2=O)cccc1
InChI:   InChI=1/C22H22FN3O2/c1-25-19-11-5-2-8-15(19)22(21(25)28)16(13-14-7-6-12-26(14)22)20(27)24-18-10-4-3-9-17(18)23/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,24,27)/t14-,16+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.45215  SlogP: 3.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135693  Sterimol/B1: 2.30584  Sterimol/B2: 2.64413  Sterimol/B3: 4.98579
  Sterimol/B4: 8.69539  Sterimol/L: 14.8586 
 
 Surface and Volume Properties
  Accessible surface: 563.458  Positive charged surface: 381.911  Negative charged surface: 181.548  Volume: 350.125
  Hydrophobic surface: 521.306  Hydrophilic surface: 42.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056721
CHEMDIV-ZINC06894814