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PUBCHEM-ZINC04615606

 MMsINC code: MMs03141916
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CCC)c1ccc(NC(=O)CCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H26N2O3/c1-3-15-26-19-11-9-18(10-12-19)23-21(25)14-13-20(24)22-16(2)17-7-5-4-6-8-17/h4-12,16H,3,13-15H2,1-2H3,(H,22,24)(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.19785  SlogP: 4.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253525  Sterimol/B1: 2.99358  Sterimol/B2: 4.25315  Sterimol/B3: 4.40575
  Sterimol/B4: 4.50135  Sterimol/L: 23.456 
 
 Surface and Volume Properties
  Accessible surface: 697.546  Positive charged surface: 455.838  Negative charged surface: 241.708  Volume: 362.75
  Hydrophobic surface: 570.443  Hydrophilic surface: 127.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.