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ENAMINE-ZINC05797612

 MMsINC code: MMs01640089
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NCc2ccccc2)C1=O)CC
InChI:   InChI=1/C21H23N3O4/c1-3-21(16-9-11-17(28-2)12-10-16)19(26)24(20(27)23-21)14-18(25)22-13-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,22,25)(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.32222  SlogP: 2.7466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069292  Sterimol/B1: 2.18001  Sterimol/B2: 3.2037  Sterimol/B3: 4.6698
  Sterimol/B4: 10.2174  Sterimol/L: 18.7137 
 
 Surface and Volume Properties
  Accessible surface: 653.886  Positive charged surface: 419.197  Negative charged surface: 234.69  Volume: 365.75
  Hydrophobic surface: 501.667  Hydrophilic surface: 152.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.