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PUBCHEM-ZINC06416940

 MMsINC code: MMs03717992
Type: Neutral
Formula: C22H25N3O4
SMILES:   OCC(NC(=O)c1ccccc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H25N3O4/c1-16(27)17-7-9-19(10-8-17)24-11-13-25(14-12-24)22(29)20(15-26)23-21(28)18-5-3-2-4-6-18/h2-10,20,26H,11-15H2,1H3,(H,23,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.57791  SlogP: 1.3287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655362  Sterimol/B1: 2.21765  Sterimol/B2: 3.64631  Sterimol/B3: 4.49202
  Sterimol/B4: 7.87108  Sterimol/L: 20.3829 
 
 Surface and Volume Properties
  Accessible surface: 681.049  Positive charged surface: 427.35  Negative charged surface: 253.699  Volume: 382
  Hydrophobic surface: 523.946  Hydrophilic surface: 157.103
 
 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.