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CHEMBLOCK-ZINC04629056

 MMsINC code: MMs00566913
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1c2c(OC1)cc1-n3c(ccc3)C(NCc1c2)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H20N2O4/c1-24-17-6-5-13(8-18(17)25-2)21-15-4-3-7-23(15)16-10-20-19(26-12-27-20)9-14(16)11-22-21/h3-10,21-22H,11-12H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -3.38555  SlogP: 3.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134867  Sterimol/B1: 3.53538  Sterimol/B2: 3.91812  Sterimol/B3: 5.66551
  Sterimol/B4: 6.44381  Sterimol/L: 17.7905 
 
 Surface and Volume Properties
  Accessible surface: 605.373  Positive charged surface: 434.54  Negative charged surface: 170.833  Volume: 339.75
  Hydrophobic surface: 487.285  Hydrophilic surface: 118.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00566914
CHEMBLOCK-ZINC04629056