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IBS-ZINC02116727

 MMsINC code: MMs01788947
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1CCOc2c1cc1C=C(C(N3CCC3=O)C(=O)NC3CCCCC3)C(=O)Nc1c2
InChI:   InChI=1/C22H25N3O5/c26-19-6-7-25(19)20(22(28)23-14-4-2-1-3-5-14)15-10-13-11-17-18(30-9-8-29-17)12-16(13)24-21(15)27/h10-12,14,20H,1-9H2,(H,23,28)(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.21543  SlogP: 1.8431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798025  Sterimol/B1: 3.83592  Sterimol/B2: 4.01159  Sterimol/B3: 5.87639
  Sterimol/B4: 5.89986  Sterimol/L: 17.7352 
 
 Surface and Volume Properties
  Accessible surface: 664.572  Positive charged surface: 427.137  Negative charged surface: 157.175  Volume: 376.125
  Hydrophobic surface: 533.458  Hydrophilic surface: 131.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.