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NIH-ZINC00434331

 MMsINC code: MMs02521532
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-/m1/s1

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Potential Energy
Epot(MMFF94)=52.5044 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: 0.0698705  Sterimol/B1: 2.55564  Sterimol/B2: 2.55602  Sterimol/B3: 4.88568
  Sterimol/B4: 7.42094  Sterimol/L: 18.7312 
 
 Surface and Volume Properties
  Accessible surface: 624.363  Positive charged surface: 411.242  Negative charged surface: 213.121  Volume: 333.75
  Hydrophobic surface: 495.101  Hydrophilic surface: 129.262
 
 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.