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IFLAB-ZINC04554401

 MMsINC code: MMs02059139
Type: Neutral
Formula: C23H27N3O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCc1ccc(cc1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C23H27N3O5/c1-16-2-4-17(5-3-16)13-24-22(27)23(28)25-14-19(26-8-10-29-11-9-26)18-6-7-20-21(12-18)31-15-30-20/h2-7,12,19H,8-11,13-15H2,1H3,(H,24,27)(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.08987  SlogP: 1.89152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478729  Sterimol/B1: 3.09802  Sterimol/B2: 4.7861  Sterimol/B3: 5.28246
  Sterimol/B4: 8.68131  Sterimol/L: 20.4871 
 
 Surface and Volume Properties
  Accessible surface: 731.044  Positive charged surface: 523.354  Negative charged surface: 207.689  Volume: 404.875
  Hydrophobic surface: 565.275  Hydrophilic surface: 165.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059140
IFLAB-ZINC04554401