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OTAVA-ZINC00125028

 MMsINC code: MMs02554257
Type: Neutral
Formula: C21H20N2O3
SMILES:   o1c2c(cc1-c1c(n[nH]c1C)-c1cc(CC)c(OC)cc1O)cccc2
InChI:   InChI=1/C21H20N2O3/c1-4-13-9-15(16(24)11-18(13)25-3)21-20(12(2)22-23-21)19-10-14-7-5-6-8-17(14)26-19/h5-11,24H,4H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=90.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -6.73412  SlogP: 5.07489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189991  Sterimol/B1: 2.09736  Sterimol/B2: 4.35578  Sterimol/B3: 7.08519
  Sterimol/B4: 8.00039  Sterimol/L: 13.5932 
 
 Surface and Volume Properties
  Accessible surface: 616.767  Positive charged surface: 411.654  Negative charged surface: 202.048  Volume: 339.375
  Hydrophobic surface: 478.555  Hydrophilic surface: 138.212
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.