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CHEMDIV-ZINC00549686

 MMsINC code: MMs00855193
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(CC(O)Cn1c2c(nc1CC)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C19H22N2O3/c1-3-19-20-17-9-4-5-10-18(17)21(19)12-14(22)13-24-16-8-6-7-15(11-16)23-2/h4-11,14,22H,3,12-13H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -3.58521  SlogP: 3.31357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558647  Sterimol/B1: 2.41794  Sterimol/B2: 3.74396  Sterimol/B3: 3.9393
  Sterimol/B4: 8.91038  Sterimol/L: 18.41 
 
 Surface and Volume Properties
  Accessible surface: 615.195  Positive charged surface: 407.155  Negative charged surface: 208.041  Volume: 325.5
  Hydrophobic surface: 519.223  Hydrophilic surface: 95.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.