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CHEMDIV-ZINC00690236

 MMsINC code: MMs00857127
Type: Neutral
Formula: C25H24F2N2O2
SMILES:   Fc1ccccc1NC(=O)C1C(C2=C(N=C1C)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/h4-11,21-22H,12-13H2,1-3H3,(H,29,31)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.475 g/mol  logS: -6.27686  SlogP: 5.421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170931  Sterimol/B1: 2.40197  Sterimol/B2: 3.67365  Sterimol/B3: 6.90594
  Sterimol/B4: 8.4058  Sterimol/L: 15.5825 
 
 Surface and Volume Properties
  Accessible surface: 656.875  Positive charged surface: 367.406  Negative charged surface: 289.469  Volume: 392.25
  Hydrophobic surface: 572.6  Hydrophilic surface: 84.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00857129
CHEMDIV-ZINC00690236


MMs00857130
CHEMDIV-ZINC00690236


MMs00857128
CHEMDIV-ZINC00690236