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IBS-ZINC06413015

 MMsINC code: MMs01957444
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(Cc1cc(ccc1C)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C26H26N2O3/c1-16-5-6-17(2)20(13-16)15-31-22-11-12-23(24(29)14-22)26-25(18(3)27-28-26)19-7-9-21(30-4)10-8-19/h5-14,29H,15H2,1-4H3,(H,27,28)

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Potential Energy
Epot(MMFF94)=124.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -7.41042  SlogP: 6.22856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808341  Sterimol/B1: 2.4955  Sterimol/B2: 4.36407  Sterimol/B3: 6.09366
  Sterimol/B4: 8.77355  Sterimol/L: 18.5274 
 
 Surface and Volume Properties
  Accessible surface: 722.811  Positive charged surface: 472.634  Negative charged surface: 250.177  Volume: 413.625
  Hydrophobic surface: 604.313  Hydrophilic surface: 118.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.