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AURORAFEINCHEMIE-ZINC04064487

 MMsINC code: MMs00465291
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NC4CC4)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C24H28N2O5/c1-13(27)25-18-9-5-14-11-21(29-2)23(30-3)24(31-4)22(14)16-8-10-19(26-15-6-7-15)20(28)12-17(16)18/h8,10-12,15,18H,5-7,9H2,1-4H3,(H,25,27)(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.47685  SlogP: 2.69167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178824  Sterimol/B1: 2.28954  Sterimol/B2: 2.9615  Sterimol/B3: 6.4507
  Sterimol/B4: 11.1309  Sterimol/L: 17.355 
 
 Surface and Volume Properties
  Accessible surface: 700.633  Positive charged surface: 529.033  Negative charged surface: 171.601  Volume: 404.875
  Hydrophobic surface: 556.333  Hydrophilic surface: 144.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.