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IBS-ZINC01479790

 MMsINC code: MMs01770938
Type: Tautomer
Formula: C24H20N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C24H20N2O4/c1-30-19-11-5-10-18(13-19)22(27)20-21(17-8-3-2-4-9-17)26(24(29)23(20)28)15-16-7-6-12-25-14-16/h2-14,21,27H,15H2,1H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -4.42274  SlogP: 4.074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161546  Sterimol/B1: 2.66457  Sterimol/B2: 4.5513  Sterimol/B3: 6.1133
  Sterimol/B4: 7.84268  Sterimol/L: 16.3991 
 
 Surface and Volume Properties
  Accessible surface: 649.546  Positive charged surface: 407.132  Negative charged surface: 242.414  Volume: 377.75
  Hydrophobic surface: 536.348  Hydrophilic surface: 113.198
 
 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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Parent related molecule:


MMs01770935
IBS-ZINC01479790