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CHEMBLOCK-ZINC04629056

 MMsINC code: MMs00566914
Type: Ionized
Formula: C21H21N2O4+
SMILES:   O1c2c(OC1)cc1-n3c(ccc3)C([NH2+]Cc1c2)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/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.409 g/mol  logS: -3.36116  SlogP: 2.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140482  Sterimol/B1: 3.90262  Sterimol/B2: 4.63014  Sterimol/B3: 5.34001
  Sterimol/B4: 6.08848  Sterimol/L: 18.1197 
 
 Surface and Volume Properties
  Accessible surface: 616.975  Positive charged surface: 451.258  Negative charged surface: 165.717  Volume: 347
  Hydrophobic surface: 495.794  Hydrophilic surface: 121.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00566913
CHEMBLOCK-ZINC04629056