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PUBCHEM-ZINC01853925

 MMsINC code: MMs02827332
Type: Neutral
Formula: C20H22N2O
SMILES:   OCc1ccc(cc1C(n1ccnc1)C)CCc1ccccc1
InChI:   InChI=1/C20H22N2O/c1-16(22-12-11-21-15-22)20-13-18(9-10-19(20)14-23)8-7-17-5-3-2-4-6-17/h2-6,9-13,15-16,23H,7-8,14H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=81.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.24054  SlogP: 4.13174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863928  Sterimol/B1: 2.13529  Sterimol/B2: 4.3491  Sterimol/B3: 6.13796
  Sterimol/B4: 6.22437  Sterimol/L: 15.2342 
 
 Surface and Volume Properties
  Accessible surface: 574.994  Positive charged surface: 367.083  Negative charged surface: 207.911  Volume: 319.625
  Hydrophobic surface: 467.228  Hydrophilic surface: 107.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.