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IBS-ZINC02212493

 MMsINC code: MMs01804446
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1cc(ccc1OC)C1N(CCCC)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C23H25N3O4/c1-4-5-12-26-22(14-10-11-17(29-2)18(13-14)30-3)19-20(24-25-21(19)23(26)28)15-8-6-7-9-16(15)27/h6-11,13,22,27H,4-5,12H2,1-3H3,(H,24,25)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=138.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.08247  SlogP: 4.2403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282422  Sterimol/B1: 3.73583  Sterimol/B2: 5.0984  Sterimol/B3: 6.58782
  Sterimol/B4: 8.23854  Sterimol/L: 15.496 
 
 Surface and Volume Properties
  Accessible surface: 663.84  Positive charged surface: 481.316  Negative charged surface: 182.524  Volume: 389.75
  Hydrophobic surface: 496.986  Hydrophilic surface: 166.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.