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ASINEX-ZINC04502603

 MMsINC code: MMs00344351
Type: Neutral
Formula: C19H16N2O3
SMILES:   O1c2c(C=C(c3[nH]c4cc(C)c(cc4n3)C)C1=O)cc(OC)cc2
InChI:   InChI=1/C19H16N2O3/c1-10-6-15-16(7-11(10)2)21-18(20-15)14-9-12-8-13(23-3)4-5-17(12)24-19(14)22/h4-9H,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -5.79823  SlogP: 3.64794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00591328  Sterimol/B1: 2.43957  Sterimol/B2: 2.51986  Sterimol/B3: 3.85245
  Sterimol/B4: 5.19916  Sterimol/L: 18.5531 
 
 Surface and Volume Properties
  Accessible surface: 567.389  Positive charged surface: 350.062  Negative charged surface: 217.327  Volume: 300.875
  Hydrophobic surface: 471.468  Hydrophilic surface: 95.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.