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CHEMDIV-ZINC06721673

 MMsINC code: MMs01001303
Type: Neutral
Formula: C23H20N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3cc(ccc3O)C)C1c1ccc(O)cc1)cccc2
InChI:   InChI=1/C23H20N2O3/c1-14-6-11-21(27)18(12-14)19-13-20-17-4-2-3-5-22(17)28-23(25(20)24-19)15-7-9-16(26)10-8-15/h2-12,20,23,26-27H,13H2,1H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -4.95396  SlogP: 4.83952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103781  Sterimol/B1: 2.53659  Sterimol/B2: 4.97215  Sterimol/B3: 5.6626
  Sterimol/B4: 5.82498  Sterimol/L: 16.3139 
 
 Surface and Volume Properties
  Accessible surface: 626.815  Positive charged surface: 386.34  Negative charged surface: 240.474  Volume: 357
  Hydrophobic surface: 513.214  Hydrophilic surface: 113.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.