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BACHEM-ZINC04899861

 MMsINC code: MMs00485422
Type: Neutral
Formula: C25H37NO2
SMILES:   O(C(=O)C(NC\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)Cc1ccccc1)C
InChI:   InChI=1/C25H37NO2/c1-20(2)11-9-12-21(3)13-10-14-22(4)17-18-26-24(25(27)28-5)19-23-15-7-6-8-16-23/h6-8,11,13,15-17,24,26H,9-10,12,14,18-19H2,1-5H3/b21-13+,22-17+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.576 g/mol  logS: -6.45977  SlogP: 5.77947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733811  Sterimol/B1: 4.11165  Sterimol/B2: 4.14856  Sterimol/B3: 4.8976
  Sterimol/B4: 8.38064  Sterimol/L: 20.9318 
 
 Surface and Volume Properties
  Accessible surface: 768.03  Positive charged surface: 529.432  Negative charged surface: 238.598  Volume: 431.75
  Hydrophobic surface: 696.311  Hydrophilic surface: 71.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00485423
BACHEM-ZINC04899861