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CHEMSTAR-ZINC00565338

 MMsINC code: MMs01075781
Type: Neutral
Formula: C21H18N2O3
SMILES:   OC1(c2c(N(C)C1=O)cccc2)CC(=O)c1ccc(-n2cccc2)cc1
InChI:   InChI=1/C21H18N2O3/c1-22-18-7-3-2-6-17(18)21(26,20(22)25)14-19(24)15-8-10-16(11-9-15)23-12-4-5-13-23/h2-13,26H,14H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -3.5431  SlogP: 3.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549089  Sterimol/B1: 2.22011  Sterimol/B2: 2.25228  Sterimol/B3: 5.65674
  Sterimol/B4: 7.23403  Sterimol/L: 18.1226 
 
 Surface and Volume Properties
  Accessible surface: 596.05  Positive charged surface: 326.285  Negative charged surface: 269.765  Volume: 330.875
  Hydrophobic surface: 480.975  Hydrophilic surface: 115.075
 
 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.