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ASINEX-ZINC00778876

 MMsINC code: MMs00158462
Type: Tautomer
Formula: C23H18N2O4
SMILES:   Oc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C23H18N2O4/c1-14-4-6-16(7-5-14)21(27)19-20(15-8-10-18(26)11-9-15)25(23(29)22(19)28)17-3-2-12-24-13-17/h2-13,20,26-27H,1H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.54029  SlogP: 3.81742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.229624  Sterimol/B1: 2.77641  Sterimol/B2: 4.18677  Sterimol/B3: 6.59702
  Sterimol/B4: 6.86177  Sterimol/L: 15.5669 
 
 Surface and Volume Properties
  Accessible surface: 579.985  Positive charged surface: 345.979  Negative charged surface: 234.006  Volume: 356.125
  Hydrophobic surface: 407.442  Hydrophilic surface: 172.543
 
 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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Parent related molecule:


MMs00158460
ASINEX-ZINC00778876