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CHEMBLOCK-ZINC04523986

 MMsINC code: MMs00554935
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1)CC
InChI:   InChI=1/C19H18N2O3/c1-2-24-19(23)17-15(13-9-5-3-6-10-13)16(20-21-17)18(22)14-11-7-4-8-12-14/h3-12,15,17,21H,2H2,1H3/t15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=115.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.40135  SlogP: 2.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115743  Sterimol/B1: 2.92981  Sterimol/B2: 2.99059  Sterimol/B3: 4.51368
  Sterimol/B4: 8.50536  Sterimol/L: 16.2685 
 
 Surface and Volume Properties
  Accessible surface: 583.699  Positive charged surface: 351.929  Negative charged surface: 231.77  Volume: 312.875
  Hydrophobic surface: 464.814  Hydrophilic surface: 118.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.