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IBS-ZINC05557135

 MMsINC code: MMs01955726
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(Cc1ccc(cc1)C)c1cc(O)c(cc1)-c1nc(ncc1-c1ccc(OC)cc1)N
InChI:   InChI=1/C25H23N3O3/c1-16-3-5-17(6-4-16)15-31-20-11-12-21(23(29)13-20)24-22(14-27-25(26)28-24)18-7-9-19(30-2)10-8-18/h3-14,29H,15H2,1-2H3,(H2,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -7.41255  SlogP: 5.26082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537284  Sterimol/B1: 3.6105  Sterimol/B2: 3.82251  Sterimol/B3: 5.63563
  Sterimol/B4: 8.05388  Sterimol/L: 18.7429 
 
 Surface and Volume Properties
  Accessible surface: 708.62  Positive charged surface: 475.451  Negative charged surface: 228.445  Volume: 401.125
  Hydrophobic surface: 546.523  Hydrophilic surface: 162.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.