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IBS-ZINC04737002

 MMsINC code: MMs01891032
Type: Neutral
Formula: C23H20F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC2=C1C(=O)CC(C2)c1cc(ccc1)C)C
InChI:   InChI=1/C23H20F2N4O/c1-12-4-3-5-14(6-12)15-9-19-21(20(30)10-15)22(16-7-17(24)11-18(25)8-16)29-23(27-19)26-13(2)28-29/h3-8,11,15,22H,9-10H2,1-2H3,(H,26,27,28)/t15-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=76.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.436 g/mol  logS: -5.77742  SlogP: 4.68434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110419  Sterimol/B1: 2.69005  Sterimol/B2: 5.32758  Sterimol/B3: 5.88465
  Sterimol/B4: 6.27077  Sterimol/L: 17.1341 
 
 Surface and Volume Properties
  Accessible surface: 656.282  Positive charged surface: 369.623  Negative charged surface: 286.659  Volume: 367.875
  Hydrophobic surface: 551.901  Hydrophilic surface: 104.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.