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ENAMINE-ZINC03597512

 MMsINC code: MMs01520203
Type: Neutral
Formula: C21H16N2O3
SMILES:   O=C1N(N=C(c2c1cccc2)C(OCc1c2c(ccc1)cccc2)=O)C
InChI:   InChI=1/C21H16N2O3/c1-23-20(24)18-12-5-4-11-17(18)19(22-23)21(25)26-13-15-9-6-8-14-7-2-3-10-16(14)15/h2-12H,13H2,1H3

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Potential Energy
Epot(MMFF94)=118.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -6.13941  SlogP: 3.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0039429  Sterimol/B1: 1.969  Sterimol/B2: 2.38438  Sterimol/B3: 2.51344
  Sterimol/B4: 8.81491  Sterimol/L: 17.4098 
 
 Surface and Volume Properties
  Accessible surface: 597.065  Positive charged surface: 345.042  Negative charged surface: 240.825  Volume: 323.375
  Hydrophobic surface: 512.166  Hydrophilic surface: 84.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.