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CHEMDIV-ZINC04584076

 MMsINC code: MMs00938489
Type: Neutral
Formula: C27H39NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCC(C)C
InChI:   InChI=1/C27H39NO2/c1-4-30-25-15-13-24(14-16-25)27(29,18-17-22(2)3)26(23-11-7-5-8-12-23)21-28-19-9-6-10-20-28/h5,7-8,11-16,22,26,29H,4,6,9-10,17-21H2,1-3H3/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.614 g/mol  logS: -5.9641  SlogP: 6.2903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147112  Sterimol/B1: 3.27217  Sterimol/B2: 5.37157  Sterimol/B3: 5.99691
  Sterimol/B4: 6.27271  Sterimol/L: 16.6978 
 
 Surface and Volume Properties
  Accessible surface: 701.662  Positive charged surface: 519.28  Negative charged surface: 182.382  Volume: 439.25
  Hydrophobic surface: 616.487  Hydrophilic surface: 85.175
 
 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


MMs00938490
CHEMDIV-ZINC04584076