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CHEMBRIDGE-ZINC00438642

 MMsINC code: MMs00615319
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(C)c1cc(O)c(cc1CC)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C19H20N2O2/c1-4-13-10-15(16(22)11-17(13)23-3)19-18(12(2)20-21-19)14-8-6-5-7-9-14/h5-11,22H,4H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=85.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -5.31999  SlogP: 4.32869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178984  Sterimol/B1: 2.20385  Sterimol/B2: 3.72998  Sterimol/B3: 6.9411
  Sterimol/B4: 7.05246  Sterimol/L: 14.3964 
 
 Surface and Volume Properties
  Accessible surface: 561.491  Positive charged surface: 389.929  Negative charged surface: 171.562  Volume: 311.5
  Hydrophobic surface: 433.573  Hydrophilic surface: 127.918
 
 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.