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IBS-ZINC02398775

 MMsINC code: MMs01851107
Type: Neutral
Formula: C22H20FN5O2
SMILES:   Fc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccc(cc1)C)N1C(=O)CCC1=O
InChI:   InChI=1/C22H20FN5O2/c1-13-2-4-14(5-3-13)17-12-18(15-6-8-16(23)9-7-15)28-21(24-17)25-22(26-28)27-19(29)10-11-20(27)30/h2-9,17-18H,10-12H2,1H3,(H,24,25,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.433 g/mol  logS: -5.92873  SlogP: 3.71632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205952  Sterimol/B1: 2.42051  Sterimol/B2: 2.97807  Sterimol/B3: 6.50823
  Sterimol/B4: 10.1844  Sterimol/L: 15.0843 
 
 Surface and Volume Properties
  Accessible surface: 657.141  Positive charged surface: 380.547  Negative charged surface: 276.594  Volume: 366.125
  Hydrophobic surface: 516.263  Hydrophilic surface: 140.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.