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ENAMINE-ZINC02639131

 MMsINC code: MMs01267861
Type: Tautomer
Formula: C26H33NO3
SMILES:   O(CC(O)CN1CC2(CC(CC1C2)(C)C)C)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C26H33NO3/c1-25(2)13-21-14-26(3,17-25)18-27(21)15-22(28)16-30-23-11-9-20(10-12-23)24(29)19-7-5-4-6-8-19/h4-12,21-22,28H,13-18H2,1-3H3/t21-,22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.554 g/mol  logS: -5.61672  SlogP: 4.5579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348894  Sterimol/B1: 2.39659  Sterimol/B2: 3.6687  Sterimol/B3: 4.29611
  Sterimol/B4: 7.15705  Sterimol/L: 21.1324 
 
 Surface and Volume Properties
  Accessible surface: 721.046  Positive charged surface: 462.759  Negative charged surface: 258.287  Volume: 418.125
  Hydrophobic surface: 587.73  Hydrophilic surface: 133.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01267860
ENAMINE-ZINC02639131