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IBS-ZINC02340174

 MMsINC code: MMs01837055
Type: Neutral
Formula: C23H20F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC=2C1C(=O)CC(C=2)c1ccc(cc1)C)C
InChI:   InChI=1/C23H20F2N4O/c1-12-3-5-14(6-4-12)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/h3-9,11,15,21-22H,10H2,1-2H3,(H,26,27,28)/t15-,21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.436 g/mol  logS: -5.64239  SlogP: 4.54024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145374  Sterimol/B1: 2.50248  Sterimol/B2: 5.50203  Sterimol/B3: 6.08929
  Sterimol/B4: 6.19399  Sterimol/L: 16.4573 
 
 Surface and Volume Properties
  Accessible surface: 642.618  Positive charged surface: 360.07  Negative charged surface: 282.548  Volume: 365.875
  Hydrophobic surface: 542.101  Hydrophilic surface: 100.517
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.