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ASINEX-ZINC03848828

 MMsINC code: MMs00290533
Type: Ionized
Formula: C20H21N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH2+]Cc1cc2c(nc1O)c(cc(c2)C)C
InChI:   InChI=1/C20H20N2O3/c1-12-5-13(2)19-15(6-12)8-16(20(23)22-19)10-21-9-14-3-4-17-18(7-14)25-11-24-17/h3-8,21H,9-11H2,1-2H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -3.99623  SlogP: 3.08234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547953  Sterimol/B1: 2.47706  Sterimol/B2: 3.47491  Sterimol/B3: 4.82007
  Sterimol/B4: 6.36267  Sterimol/L: 19.3831 
 
 Surface and Volume Properties
  Accessible surface: 610.124  Positive charged surface: 417.542  Negative charged surface: 187.724  Volume: 329.875
  Hydrophobic surface: 475.46  Hydrophilic surface: 134.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00290532
ASINEX-ZINC03848828