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CHEMDIV-ZINC03002993

 MMsINC code: MMs00900671
Type: Tautomer
Formula: C25H24F2N2O2
SMILES:   Fc1ccccc1NC(=O)C1C(C2C(=NC1=C)CC(CC2=O)(C)C)c1ccc(F)cc1
InChI:   InChI=1/C25H24F2N2O2/c1-14-21(24(31)29-18-7-5-4-6-17(18)27)22(15-8-10-16(26)11-9-15)23-19(28-14)12-25(2,3)13-20(23)30/h4-11,21-23H,1,12-13H2,2-3H3,(H,29,31)/t21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.475 g/mol  logS: -6.0068  SlogP: 5.2769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170469  Sterimol/B1: 2.43305  Sterimol/B2: 3.94367  Sterimol/B3: 6.61521
  Sterimol/B4: 7.70504  Sterimol/L: 15.7229 
 
 Surface and Volume Properties
  Accessible surface: 635.408  Positive charged surface: 379.669  Negative charged surface: 255.738  Volume: 389.5
  Hydrophobic surface: 544.965  Hydrophilic surface: 90.443
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00900670
CHEMDIV-ZINC03002993