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CHEMDIV-ZINC04584047

 MMsINC code: MMs00938475
Type: Neutral
Formula: C26H37NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CC(C)C
InChI:   InChI=1/C26H37NO2/c1-4-29-24-15-13-23(14-16-24)26(28,19-21(2)3)25(22-11-7-5-8-12-22)20-27-17-9-6-10-18-27/h5,7-8,11-16,21,25,28H,4,6,9-10,17-20H2,1-3H3/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -5.44888  SlogP: 5.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204657  Sterimol/B1: 3.47275  Sterimol/B2: 3.54745  Sterimol/B3: 6.76916
  Sterimol/B4: 8.87408  Sterimol/L: 17.3561 
 
 Surface and Volume Properties
  Accessible surface: 695.545  Positive charged surface: 517.72  Negative charged surface: 177.824  Volume: 426.875
  Hydrophobic surface: 618.608  Hydrophilic surface: 76.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00938476
CHEMDIV-ZINC04584047