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PUBCHEM-ZINC06579608

 MMsINC code: MMs03806645
Type: Neutral
Formula: C26H28N2O3
SMILES:   OC1C(N(Cc2cc(O)ccc2)C(=O)NC1CCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H28N2O3/c29-22-13-7-12-21(16-22)18-28-24(17-20-10-5-2-6-11-20)25(30)23(27-26(28)31)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,29-30H,14-15,17-18H2,(H,27,31)/t23-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.7111  SlogP: 4.15734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12815  Sterimol/B1: 2.92828  Sterimol/B2: 4.88125  Sterimol/B3: 5.56855
  Sterimol/B4: 8.11334  Sterimol/L: 17.4625 
 
 Surface and Volume Properties
  Accessible surface: 695.07  Positive charged surface: 424.315  Negative charged surface: 270.755  Volume: 412.75
  Hydrophobic surface: 560.411  Hydrophilic surface: 134.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.