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PUBCHEM-ZINC06821223

 MMsINC code: MMs03867606
Type: Neutral
Formula: C28H28N2O4
SMILES:   O1c2c(cccc2)C(=Cc2c1cccc2)C(=O)N(C(CC)C(=O)NCc1ccccc1)CCO
InChI:   InChI=1/C28H28N2O4/c1-2-24(27(32)29-19-20-10-4-3-5-11-20)30(16-17-31)28(33)23-18-21-12-6-8-14-25(21)34-26-15-9-7-13-22(23)26/h3-15,18,24,31H,2,16-17,19H2,1H3,(H,29,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -6.11245  SlogP: 4.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741901  Sterimol/B1: 2.42591  Sterimol/B2: 3.81698  Sterimol/B3: 4.55735
  Sterimol/B4: 9.24959  Sterimol/L: 19.9975 
 
 Surface and Volume Properties
  Accessible surface: 735.313  Positive charged surface: 450.497  Negative charged surface: 284.815  Volume: 445.125
  Hydrophobic surface: 633.083  Hydrophilic surface: 102.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.