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IBS-ZINC05215211

 MMsINC code: MMs01931663
Type: Neutral
Formula: C21H32F3N3O3
SMILES:   FC(F)(F)C1(NC(=O)N(C2CCCC(C)C2C)C1=O)NC(=O)CCC1CCCCC1
InChI:   InChI=1/C21H32F3N3O3/c1-13-7-6-10-16(14(13)2)27-18(29)20(21(22,23)24,26-19(27)30)25-17(28)12-11-15-8-4-3-5-9-15/h13-16H,3-12H2,1-2H3,(H,25,28)(H,26,30)/t13-,14-,16+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.499 g/mol  logS: -6.73255  SlogP: 4.5181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0656036  Sterimol/B1: 2.45653  Sterimol/B2: 3.50907  Sterimol/B3: 5.22917
  Sterimol/B4: 6.53419  Sterimol/L: 19.0329 
 
 Surface and Volume Properties
  Accessible surface: 665.956  Positive charged surface: 453.362  Negative charged surface: 212.595  Volume: 391.125
  Hydrophobic surface: 459.481  Hydrophilic surface: 206.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.