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PUBCHEM-ZINC06614282

 MMsINC code: MMs03819402
Type: Neutral
Formula: C22H28N2O5
SMILES:   O1C2C(c3c1cccc3)C(=CC(N(C(=O)C)C1CCCC1)C2O)C(=O)NCCO
InChI:   InChI=1/C22H28N2O5/c1-13(26)24(14-6-2-3-7-14)17-12-16(22(28)23-10-11-25)19-15-8-4-5-9-18(15)29-21(19)20(17)27/h4-5,8-9,12,14,17,19-21,25,27H,2-3,6-7,10-11H2,1H3,(H,23,28)/t17-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -2.95529  SlogP: 1.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192788  Sterimol/B1: 2.31992  Sterimol/B2: 3.9883  Sterimol/B3: 6.75606
  Sterimol/B4: 7.5749  Sterimol/L: 14.6722 
 
 Surface and Volume Properties
  Accessible surface: 646.116  Positive charged surface: 452.272  Negative charged surface: 193.844  Volume: 379.875
  Hydrophobic surface: 499.632  Hydrophilic surface: 146.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.