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AURORAFEINCHEMIE-ZINC05347192

 MMsINC code: MMs00474397
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)Nc1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C24H30N2O3/c1-16(2)17-10-12-20(13-11-17)25-22(27)21-14-18-8-6-7-9-19(18)15-26(21)23(28)29-24(3,4)5/h6-13,16,21H,14-15H2,1-5H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -6.16813  SlogP: 5.37687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700987  Sterimol/B1: 3.18484  Sterimol/B2: 4.53017  Sterimol/B3: 5.89315
  Sterimol/B4: 6.33711  Sterimol/L: 18.862 
 
 Surface and Volume Properties
  Accessible surface: 701.022  Positive charged surface: 466.996  Negative charged surface: 234.026  Volume: 401
  Hydrophobic surface: 567.712  Hydrophilic surface: 133.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.