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CHEMBLOCK-ZINC04624969

 MMsINC code: MMs00564632
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C)c1cc(OC)ccc1\C=C/1\N=C(NC\1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H18N2O3/c1-12-4-6-13(7-5-12)18-20-16(19(22)21-18)10-14-8-9-15(23-2)11-17(14)24-3/h4-11H,1-3H3,(H,20,21,22)/b16-10-

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Potential Energy
Epot(MMFF94)=103.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.07588  SlogP: 2.92972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103801  Sterimol/B1: 2.61874  Sterimol/B2: 2.77531  Sterimol/B3: 4.78007
  Sterimol/B4: 7.9371  Sterimol/L: 16.6722 
 
 Surface and Volume Properties
  Accessible surface: 587.904  Positive charged surface: 388.033  Negative charged surface: 199.872  Volume: 312.375
  Hydrophobic surface: 487.694  Hydrophilic surface: 100.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.