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CHEMDIV-ZINC04584065

 MMsINC code: MMs00938483
Type: Neutral
Formula: C27H39NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCCCC
InChI:   InChI=1/C27H39NO2/c1-3-5-10-19-27(29,24-15-17-25(18-16-24)30-4-2)26(23-13-8-6-9-14-23)22-28-20-11-7-12-21-28/h6,8-9,13-18,26,29H,3-5,7,10-12,19-22H2,1-2H3/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.614 g/mol  logS: -5.9641  SlogP: 6.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113909  Sterimol/B1: 2.41435  Sterimol/B2: 2.54584  Sterimol/B3: 5.26524
  Sterimol/B4: 11.8713  Sterimol/L: 17.5392 
 
 Surface and Volume Properties
  Accessible surface: 719.325  Positive charged surface: 550.784  Negative charged surface: 168.541  Volume: 440.875
  Hydrophobic surface: 648.845  Hydrophilic surface: 70.48
 
 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


MMs00938484
CHEMDIV-ZINC04584065