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IFLAB-ZINC05300126

 MMsINC code: MMs02090656
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)Nc1ccc(cc1)C(=O)C)C
C
InChI:   InChI=1/C24H22N2O5/c1-4-31-24(30)19-14(2)25-21(20(19)17-8-6-5-7-9-17)22(28)23(29)26-18-12-10-16(11-13-18)15(3)27/h5-13,25H,4H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -6.04334  SlogP: 4.19082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327423  Sterimol/B1: 2.18108  Sterimol/B2: 3.80087  Sterimol/B3: 4.94615
  Sterimol/B4: 8.26174  Sterimol/L: 21.3762 
 
 Surface and Volume Properties
  Accessible surface: 713.307  Positive charged surface: 420.018  Negative charged surface: 293.289  Volume: 398.25
  Hydrophobic surface: 537.644  Hydrophilic surface: 175.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.