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CHEMBRIDGE-ZINC01162668

 MMsINC code: MMs00676554
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)=89.4187 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: 0.234844  Sterimol/B1: 2.29733  Sterimol/B2: 4.53578  Sterimol/B3: 6.3093
  Sterimol/B4: 8.54654  Sterimol/L: 16.6085 
 
 Surface and Volume Properties
  Accessible surface: 668.084  Positive charged surface: 414.432  Negative charged surface: 253.652  Volume: 394.375
  Hydrophobic surface: 516.97  Hydrophilic surface: 151.114
 
 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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Parent related molecule:


MMs00676551
CHEMBRIDGE-ZINC01162668