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PUBCHEM-ZINC03704567

 MMsINC code: MMs03050644
Type: Neutral
Formula: C20H22N2O2
SMILES:   o1nc(cc1N)-c1cc(ccc1OCc1ccccc1)C(CC)C
InChI:   InChI=1/C20H22N2O2/c1-3-14(2)16-9-10-19(23-13-15-7-5-4-6-8-15)17(11-16)18-12-20(21)24-22-18/h4-12,14H,3,13,21H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=95.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -6.29641  SlogP: 5.2827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685863  Sterimol/B1: 2.77383  Sterimol/B2: 3.04579  Sterimol/B3: 4.85629
  Sterimol/B4: 8.5156  Sterimol/L: 17.1188 
 
 Surface and Volume Properties
  Accessible surface: 613.621  Positive charged surface: 389.627  Negative charged surface: 223.994  Volume: 326.875
  Hydrophobic surface: 463.36  Hydrophilic surface: 150.261
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.