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IBS-ZINC04721612

 MMsINC code: MMs01889356
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1cc(O)c(cc1CCCCCC)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C22H26N2O2/c1-3-4-5-7-12-17-13-18(20(25)14-21(17)26-2)22-19(15-23-24-22)16-10-8-6-9-11-16/h6,8-11,13-15,25H,3-5,7,12H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=82.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -7.06748  SlogP: 5.58067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168833  Sterimol/B1: 3.84298  Sterimol/B2: 4.75732  Sterimol/B3: 6.18075
  Sterimol/B4: 7.7318  Sterimol/L: 16.2656 
 
 Surface and Volume Properties
  Accessible surface: 660.277  Positive charged surface: 475.701  Negative charged surface: 184.576  Volume: 362.5
  Hydrophobic surface: 512.442  Hydrophilic surface: 147.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.