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ASINEX-ZINC01955267

 MMsINC code: MMs00260212
Type: Neutral
Formula: C26H20N2O3
SMILES:   o1c2c(nc1-c1cc(\N=C\c3c4c(ccc3O)cccc4)ccc1O)cc(cc2)CC
InChI:   InChI=1/C26H20N2O3/c1-2-16-7-12-25-22(13-16)28-26(31-25)20-14-18(9-11-23(20)29)27-15-21-19-6-4-3-5-17(19)8-10-24(21)30/h3-15,29-30H,2H2,1H3/b27-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.457 g/mol  logS: -8.76841  SlogP: 6.37217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277553  Sterimol/B1: 3.06257  Sterimol/B2: 4.02446  Sterimol/B3: 4.48428
  Sterimol/B4: 6.03966  Sterimol/L: 22.2249 
 
 Surface and Volume Properties
  Accessible surface: 709.076  Positive charged surface: 422.063  Negative charged surface: 275.562  Volume: 392.125
  Hydrophobic surface: 562.96  Hydrophilic surface: 146.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.