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CHEMBRIDGE-ZINC01162668

 MMsINC code: MMs00676553
Type: Tautomer
Formula: C24H22FN3O3
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H22FN3O3/c1-16-3-5-17(6-4-16)21-20(22(29)18-7-9-19(25)10-8-18)23(30)24(31)28(21)13-2-12-27-14-11-26-15-27/h3-11,14-15,21,29H,2,12-13H2,1H3/b22-20+/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=84.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.456 g/mol  logS: -5.12584  SlogP: 4.20452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122556  Sterimol/B1: 2.05851  Sterimol/B2: 3.96255  Sterimol/B3: 4.24048
  Sterimol/B4: 10.9149  Sterimol/L: 17.7173 
 
 Surface and Volume Properties
  Accessible surface: 696.957  Positive charged surface: 431.899  Negative charged surface: 265.059  Volume: 396.5
  Hydrophobic surface: 567.882  Hydrophilic surface: 129.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00676551
CHEMBRIDGE-ZINC01162668