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NIH-ZINC00434330

 MMsINC code: MMs02521531
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(Cc1ccccc1)c1ncnc(OCc2ccccc2)c1C(O)C
InChI:   InChI=1/C20H20N2O3/c1-15(23)18-19(24-12-16-8-4-2-5-9-16)21-14-22-20(18)25-13-17-10-6-3-7-11-17/h2-11,14-15,23H,12-13H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=52.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.64505  SlogP: 4.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069676  Sterimol/B1: 2.55508  Sterimol/B2: 2.58736  Sterimol/B3: 4.85027
  Sterimol/B4: 7.42154  Sterimol/L: 18.7313 
 
 Surface and Volume Properties
  Accessible surface: 630.804  Positive charged surface: 411.083  Negative charged surface: 219.721  Volume: 332.25
  Hydrophobic surface: 500.286  Hydrophilic surface: 130.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.