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AURORAFEINCHEMIE-ZINC04083259

 MMsINC code: MMs00467454
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC=C)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C24H28N2O5/c1-6-11-25-19-10-8-16-17(13-20(19)28)18(26-14(2)27)9-7-15-12-21(29-3)23(30-4)24(31-5)22(15)16/h6,8,10,12-13,18H,1,7,9,11H2,2-5H3,(H,25,28)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.4207  SlogP: 2.71527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164112  Sterimol/B1: 2.28756  Sterimol/B2: 2.66055  Sterimol/B3: 6.51554
  Sterimol/B4: 11.2272  Sterimol/L: 18.4983 
 
 Surface and Volume Properties
  Accessible surface: 695.733  Positive charged surface: 516.087  Negative charged surface: 179.646  Volume: 410
  Hydrophobic surface: 537.715  Hydrophilic surface: 158.018
 
 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.