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IBS-ZINC01446550

 MMsINC code: MMs01767830
Type: Neutral
Formula: C28H28N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccc(cc1)C(C)(
C)C
InChI:   InChI=1/C28H28N2O4/c1-28(2,3)21-11-7-19(8-12-21)24-23(25(31)20-9-13-22(34-4)14-10-20)26(32)27(33)30(24)17-18-6-5-15-29-16-18/h5-16,23-24H,17H2,1-4H3/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -6.34066  SlogP: 4.9013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136628  Sterimol/B1: 2.71716  Sterimol/B2: 3.92077  Sterimol/B3: 5.78979
  Sterimol/B4: 11.7799  Sterimol/L: 16.7201 
 
 Surface and Volume Properties
  Accessible surface: 744.699  Positive charged surface: 471.342  Negative charged surface: 273.357  Volume: 446.75
  Hydrophobic surface: 572.586  Hydrophilic surface: 172.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01767834
IBS-ZINC01446550


MMs01767832
IBS-ZINC01446550


MMs01767833
IBS-ZINC01446550


MMs01767831
IBS-ZINC01446550