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CHEMSTAR-ZINC04503314

 MMsINC code: MMs01112922
Type: Neutral
Formula: C20H18N2O3
SMILES:   O(C)c1cc(ccc1OC)\C=N\NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H18N2O3/c1-24-18-10-7-14(11-19(18)25-2)13-21-22-20(23)17-9-8-15-5-3-4-6-16(15)12-17/h3-13H,1-2H3,(H,22,23)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -5.51679  SlogP: 3.6209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00253459  Sterimol/B1: 1.969  Sterimol/B2: 2.37401  Sterimol/B3: 2.38136
  Sterimol/B4: 7.58523  Sterimol/L: 20.2979 
 
 Surface and Volume Properties
  Accessible surface: 625.507  Positive charged surface: 398.153  Negative charged surface: 216.283  Volume: 327.625
  Hydrophobic surface: 534.849  Hydrophilic surface: 90.658
 
 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.