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PUBCHEM-ZINC06713639

 MMsINC code: MMs03847582
Type: Neutral
Formula: C21H25N3O5
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(NC(=O)c2cc(OC)ccc2)CO)cc1
InChI:   InChI=1/C21H25N3O5/c1-28-18-4-2-3-15(13-18)20(26)23-19(14-25)21(27)22-16-5-7-17(8-6-16)24-9-11-29-12-10-24/h2-8,13,19,25H,9-12,14H2,1H3,(H,22,27)(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -3.59417  SlogP: 1.2612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262857  Sterimol/B1: 2.969  Sterimol/B2: 3.022  Sterimol/B3: 3.77543
  Sterimol/B4: 6.56053  Sterimol/L: 22.3796 
 
 Surface and Volume Properties
  Accessible surface: 693.679  Positive charged surface: 499.628  Negative charged surface: 194.051  Volume: 375.5
  Hydrophobic surface: 545.69  Hydrophilic surface: 147.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.