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CHEMBRIDGE-ZINC00753225

 MMsINC code: MMs00643213
Type: Ionized
Formula: C20H21N2O3+
SMILES:   O1c2c(OC1)cc(cc2OC)C[NH+]1CCc2c([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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -3.63201  SlogP: 2.57917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131091  Sterimol/B1: 2.29027  Sterimol/B2: 2.38122  Sterimol/B3: 6.75331
  Sterimol/B4: 7.18084  Sterimol/L: 16.7838 
 
 Surface and Volume Properties
  Accessible surface: 601.158  Positive charged surface: 444.432  Negative charged surface: 151.169  Volume: 328.375
  Hydrophobic surface: 492.199  Hydrophilic surface: 108.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00643212
CHEMBRIDGE-ZINC00753225