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NCID-ZINC01652684

 MMsINC code: MMs02291843
Type: Neutral
Formula: C24H20N2O4
SMILES:   Oc1cc(ccc1)C1=NC(Cc2ccccc2)C(=O)N(c2c1cccc2)CC(O)=O
InChI:   InChI=1/C24H20N2O4/c27-18-10-6-9-17(14-18)23-19-11-4-5-12-21(19)26(15-22(28)29)24(30)20(25-23)13-16-7-2-1-3-8-16/h1-12,14,20,27H,13,15H2,(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -5.26066  SlogP: 3.27207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325751  Sterimol/B1: 3.58224  Sterimol/B2: 4.62634  Sterimol/B3: 5.3651
  Sterimol/B4: 9.073  Sterimol/L: 14.6955 
 
 Surface and Volume Properties
  Accessible surface: 624.492  Positive charged surface: 356.193  Negative charged surface: 268.298  Volume: 372.25
  Hydrophobic surface: 445.932  Hydrophilic surface: 178.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02291844
NCID-ZINC01652684