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ENAMINE-ZINC05341947

 MMsINC code: MMs01607981
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccc(cc1)C(NC(=O)CN1C(=O)C(NC1=O)(CCc1ccccc1)C)C
InChI:   InChI=1/C22H24FN3O3/c1-15(17-8-10-18(23)11-9-17)24-19(27)14-26-20(28)22(2,25-21(26)29)13-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,24,27)(H,25,29)/t15-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.9555  SlogP: 3.04167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570155  Sterimol/B1: 2.20118  Sterimol/B2: 4.15811  Sterimol/B3: 6.04155
  Sterimol/B4: 6.89963  Sterimol/L: 19.6861 
 
 Surface and Volume Properties
  Accessible surface: 689.629  Positive charged surface: 385.03  Negative charged surface: 304.599  Volume: 377
  Hydrophobic surface: 532.469  Hydrophilic surface: 157.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.