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IBS-ZINC05561854

 MMsINC code: MMs01956076
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1ccccc1-c1cnc(nc1-c1ccc(OCc2ccc(cc2)C)cc1O)N
InChI:   InChI=1/C25H23N3O3/c1-16-7-9-17(10-8-16)15-31-18-11-12-20(22(29)13-18)24-21(14-27-25(26)28-24)19-5-3-4-6-23(19)30-2/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)=101.607 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: 0.0965911  Sterimol/B1: 4.48117  Sterimol/B2: 4.93369  Sterimol/B3: 5.59074
  Sterimol/B4: 6.45924  Sterimol/L: 18.7682 
 
 Surface and Volume Properties
  Accessible surface: 691.966  Positive charged surface: 466.437  Negative charged surface: 222.373  Volume: 401.875
  Hydrophobic surface: 545.89  Hydrophilic surface: 146.076
 
 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.