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NCID-ZINC01729535

 MMsINC code: MMs02352642
Type: Neutral
Formula: C27H49NO
SMILES:   Oc1c(cc(cc1CN(CC)CC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C27H49NO/c1-13-28(14-2)17-20-15-21(26(9,10)18-24(3,4)5)16-22(23(20)29)27(11,12)19-25(6,7)8/h15-16,29H,13-14,17-19H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=336.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.695 g/mol  logS: -9.39627  SlogP: 7.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182476  Sterimol/B1: 4.17489  Sterimol/B2: 4.54721  Sterimol/B3: 4.91339
  Sterimol/B4: 9.37019  Sterimol/L: 15.0674 
 
 Surface and Volume Properties
  Accessible surface: 683.021  Positive charged surface: 498.455  Negative charged surface: 184.566  Volume: 455.875
  Hydrophobic surface: 492.683  Hydrophilic surface: 190.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02352643
NCID-ZINC01729535