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AURORAFEINCHEMIE-ZINC04073743

MMsINC code: MMs00466556

Type: Neutral
Formula: C28H41NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C)C\N=C\c1cc(ccc1O)C
InChI:   InChI=1/C28H41NO2/c1-19-7-10-25(30)20(16-19)17-29-18-28(31)15-12-24-22-9-8-21-6-4-5-13-26(21,2)23(22)11-14-27(24,28)3/h7,10,16-17,21-24,30-31H,4-6,8-9,11-15,18H2,1-3H3/b29-17+/t21-,22-,23+,24+,26+,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=170.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.641 g/mol  logS: -8.63117  SlogP: 6.28342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407678  Sterimol/B1: 2.59048  Sterimol/B2: 2.68548  Sterimol/B3: 4.10358
  Sterimol/B4: 6.44329  Sterimol/L: 21.4642 
 
 Surface and Volume Properties
  Accessible surface: 691.527  Positive charged surface: 512.954  Negative charged surface: 178.573  Volume: 444.5
  Hydrophobic surface: 599.575  Hydrophilic surface: 91.952
 
 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: no related molecules available.