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ENAMINE-ZINC07057929

 MMsINC code: MMs01721235
Type: Neutral
Formula: C22H27FN2O2
SMILES:   Fc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C22H27FN2O2/c1-5-15(4)16-10-7-9-13-19(16)24-22(27)20(14(2)3)25-21(26)17-11-6-8-12-18(17)23/h6-15,20H,5H2,1-4H3,(H,24,27)(H,25,26)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.468 g/mol  logS: -6.2593  SlogP: 4.7323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163086  Sterimol/B1: 1.97323  Sterimol/B2: 2.53776  Sterimol/B3: 6.836
  Sterimol/B4: 8.82773  Sterimol/L: 16.7691 
 
 Surface and Volume Properties
  Accessible surface: 653.634  Positive charged surface: 382.667  Negative charged surface: 270.966  Volume: 372.25
  Hydrophobic surface: 530.394  Hydrophilic surface: 123.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.