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CHEMBRIDGE-ZINC00689990

 MMsINC code: MMs00640603
Type: Tautomer
Formula: C24H23FN2O2
SMILES:   Fc1ccc(NC(=O)C2C(C3C(N=C2C)=CCCC3=O)c2ccccc2C)cc1
InChI:   InChI=1/C24H23FN2O2/c1-14-6-3-4-7-18(14)22-21(24(29)27-17-12-10-16(25)11-13-17)15(2)26-19-8-5-9-20(28)23(19)22/h3-4,6-8,10-13,21-23H,5,9H2,1-2H3,(H,27,29)/t21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.458 g/mol  logS: -4.97048  SlogP: 4.81012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1882  Sterimol/B1: 2.51344  Sterimol/B2: 4.61277  Sterimol/B3: 6.65161
  Sterimol/B4: 7.70889  Sterimol/L: 15.6815 
 
 Surface and Volume Properties
  Accessible surface: 621.407  Positive charged surface: 361.518  Negative charged surface: 259.888  Volume: 375.5
  Hydrophobic surface: 560.007  Hydrophilic surface: 61.4
 
 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: 1
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Parent related molecule:


MMs00640602
CHEMBRIDGE-ZINC00689990