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NCID-ZINC04743445

 MMsINC code: MMs02399498
Type: Neutral
Formula: C28H51NO2
SMILES:   O=C1CCC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C1(CCCNCCO)C
InChI:   InChI=1/C28H51NO2/c1-20(2)8-6-9-21(3)23-11-12-24-22-10-13-26(31)28(5,15-7-17-29-18-19-30)25(22)14-16-27(23,24)4/h20-25,29-30H,6-19H2,1-5H3/t21-,22-,23+,24+,25-,27-,28+/m1/s1

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Potential Energy
Epot(MMFF94)=179.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.721 g/mol  logS: -8.83704  SlogP: 6.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929169  Sterimol/B1: 2.85275  Sterimol/B2: 4.3398  Sterimol/B3: 6.48937
  Sterimol/B4: 8.04158  Sterimol/L: 21.1274 
 
 Surface and Volume Properties
  Accessible surface: 765.718  Positive charged surface: 586.3  Negative charged surface: 179.419  Volume: 478.75
  Hydrophobic surface: 583.038  Hydrophilic surface: 182.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02399499
NCID-ZINC04743445