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ENAMINE-ZINC05791949

 MMsINC code: MMs01639099
Type: Neutral
Formula: C22H24F2N2O3
SMILES:   Fc1ccc(F)cc1C1(NC(=O)N(CC(=O)C23CC4CC(C2)CC(C3)C4)C1=O)C
InChI:   InChI=1/C22H24F2N2O3/c1-21(16-7-15(23)2-3-17(16)24)19(28)26(20(29)25-21)11-18(27)22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,25,29)/t12-,13+,14-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.441 g/mol  logS: -6.44878  SlogP: 3.8288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115046  Sterimol/B1: 2.46021  Sterimol/B2: 3.21137  Sterimol/B3: 4.84704
  Sterimol/B4: 7.28351  Sterimol/L: 15.0184 
 
 Surface and Volume Properties
  Accessible surface: 599.373  Positive charged surface: 378.13  Negative charged surface: 221.243  Volume: 360.375
  Hydrophobic surface: 481.888  Hydrophilic surface: 117.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.