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PUBCHEM-ZINC03146700

 MMsINC code: MMs03001195
Type: Neutral
Formula: C28H26N2O3
SMILES:   O(CCCCC)c1ccc(cc1)C1(Cc2[nH]c3c(n2)cccc3)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C28H26N2O3/c1-2-3-8-17-33-20-15-13-19(14-16-20)28(18-25-29-23-11-6-7-12-24(23)30-25)26(31)21-9-4-5-10-22(21)27(28)32/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.527 g/mol  logS: -7.41272  SlogP: 5.69157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348272  Sterimol/B1: 3.83272  Sterimol/B2: 3.91642  Sterimol/B3: 4.29981
  Sterimol/B4: 7.05948  Sterimol/L: 22.3422 
 
 Surface and Volume Properties
  Accessible surface: 741.215  Positive charged surface: 454.904  Negative charged surface: 286.311  Volume: 430.875
  Hydrophobic surface: 626.801  Hydrophilic surface: 114.414
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.