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ENAMINE-ZINC06590596

 MMsINC code: MMs01681808
Type: Neutral
Formula: C20H16N2O3
SMILES:   o1c2c(cc(OC)cc2)c(C)c1C(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C20H16N2O3/c1-12-15-11-13(24-2)8-9-18(15)25-19(12)20(23)22-17-7-3-6-16-14(17)5-4-10-21-16/h3-11H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.359 g/mol  logS: -5.75251  SlogP: 4.55032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159174  Sterimol/B1: 2.13835  Sterimol/B2: 2.17263  Sterimol/B3: 3.42825
  Sterimol/B4: 8.18708  Sterimol/L: 18.2036 
 
 Surface and Volume Properties
  Accessible surface: 579.145  Positive charged surface: 373.802  Negative charged surface: 194.543  Volume: 315.5
  Hydrophobic surface: 514.098  Hydrophilic surface: 65.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.