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PUBCHEM-ZINC06593963

 MMsINC code: MMs03812399
Type: Neutral
Formula: C20H29FN4O3
SMILES:   Fc1cc(ccc1)CC(NC(=O)C)C(=O)N1CCN(CC1)C(=O)N(CC)CC
InChI:   InChI=1/C20H29FN4O3/c1-4-23(5-2)20(28)25-11-9-24(10-12-25)19(27)18(22-15(3)26)14-16-7-6-8-17(21)13-16/h6-8,13,18H,4-5,9-12,14H2,1-3H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.475 g/mol  logS: -2.56647  SlogP: 1.47887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400294  Sterimol/B1: 2.63237  Sterimol/B2: 4.02128  Sterimol/B3: 4.26739
  Sterimol/B4: 7.5598  Sterimol/L: 18.0626 
 
 Surface and Volume Properties
  Accessible surface: 646.144  Positive charged surface: 425.563  Negative charged surface: 220.581  Volume: 377.25
  Hydrophobic surface: 521.046  Hydrophilic surface: 125.098
 
 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.