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NCID-ZINC01606463

 MMsINC code: MMs02258420
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccc(cc1)CC(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C22H24FN3O3/c1-2-29-22(28)20(11-14-7-9-16(23)10-8-14)26-21(27)18(24)12-15-13-25-19-6-4-3-5-17(15)19/h3-10,13,18,20,25H,2,11-12,24H2,1H3,(H,26,27)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.43347  SlogP: 2.46734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136412  Sterimol/B1: 2.50132  Sterimol/B2: 3.80291  Sterimol/B3: 5.61688
  Sterimol/B4: 10.9215  Sterimol/L: 16.8814 
 
 Surface and Volume Properties
  Accessible surface: 685.021  Positive charged surface: 410.084  Negative charged surface: 271.114  Volume: 381.25
  Hydrophobic surface: 519.277  Hydrophilic surface: 165.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02258421
NCID-ZINC01606463