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CHEMBRIDGE-ZINC00753225

 MMsINC code: MMs00643212
Type: Neutral
Formula: C20H20N2O3
SMILES:   O1c2c(OC1)cc(cc2OC)CN1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C20H20N2O3/c1-23-18-8-13(9-19-20(18)25-12-24-19)10-22-7-6-15-14-4-2-3-5-16(14)21-17(15)11-22/h2-5,8-9,21H,6-7,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.6564  SlogP: 3.99627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127792  Sterimol/B1: 2.34126  Sterimol/B2: 2.50725  Sterimol/B3: 6.40964
  Sterimol/B4: 7.39639  Sterimol/L: 15.4657 
 
 Surface and Volume Properties
  Accessible surface: 589.511  Positive charged surface: 432.927  Negative charged surface: 150.809  Volume: 320.875
  Hydrophobic surface: 485.784  Hydrophilic surface: 103.727
 
 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


MMs00643213
CHEMBRIDGE-ZINC00753225