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IBS-ZINC00539619

 MMsINC code: MMs01750487
Type: Neutral
Formula: C19H18N2O2
SMILES:   O(CC(C)=C)c1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C19H18N2O2/c1-13(2)12-23-15-8-9-16(18(22)10-15)19-17(11-20-21-19)14-6-4-3-5-7-14/h3-11,22H,1,12H2,2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=88.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.84409  SlogP: 4.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698132  Sterimol/B1: 2.46386  Sterimol/B2: 4.60128  Sterimol/B3: 4.69979
  Sterimol/B4: 6.86379  Sterimol/L: 15.4224 
 
 Surface and Volume Properties
  Accessible surface: 572.843  Positive charged surface: 346.179  Negative charged surface: 226.665  Volume: 306.125
  Hydrophobic surface: 404.256  Hydrophilic surface: 168.587
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.