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IFLAB-ZINC00239602

 MMsINC code: MMs01977681
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1cn[nH]c1-c1ccc(O)c(C)c1O)c1ccc(cc1)CCC
InChI:   InChI=1/C19H20N2O3/c1-3-4-13-5-7-14(8-6-13)24-17-11-20-21-18(17)15-9-10-16(22)12(2)19(15)23/h5-11,22-23H,3-4H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=79.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.93974  SlogP: 4.54109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07528  Sterimol/B1: 3.56244  Sterimol/B2: 3.71959  Sterimol/B3: 3.90823
  Sterimol/B4: 6.81498  Sterimol/L: 17.3489 
 
 Surface and Volume Properties
  Accessible surface: 600.555  Positive charged surface: 401.966  Negative charged surface: 198.59  Volume: 318.25
  Hydrophobic surface: 446.434  Hydrophilic surface: 154.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.