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IBS-ZINC04137399

 MMsINC code: MMs01881523
Type: Tautomer
Formula: C23H25N3O5
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)C(=O)C1=O)c1ncccc1
InChI:   InChI=1/C23H25N3O5/c1-30-17-6-4-5-16(15-17)21(27)19-20(18-7-2-3-8-24-18)26(23(29)22(19)28)10-9-25-11-13-31-14-12-25/h2-8,15,19-20H,9-14H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -2.89547  SlogP: 1.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777105  Sterimol/B1: 3.31632  Sterimol/B2: 3.35558  Sterimol/B3: 4.68678
  Sterimol/B4: 7.58619  Sterimol/L: 18.1423 
 
 Surface and Volume Properties
  Accessible surface: 650.39  Positive charged surface: 478.511  Negative charged surface: 171.878  Volume: 395.875
  Hydrophobic surface: 523.223  Hydrophilic surface: 127.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01881520
IBS-ZINC04137399