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IFLAB-ZINC00702430

 MMsINC code: MMs01979932
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(CC)c1cc(ccc1)/C(/O)=C/1\C(N(Cc2ccncc2)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-2-31-20-10-6-9-19(15-20)23(28)21-22(18-7-4-3-5-8-18)27(25(30)24(21)29)16-17-11-13-26-14-12-17/h3-15,22,28H,2,16H2,1H3/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.74995  SlogP: 4.4641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0788614  Sterimol/B1: 3.37181  Sterimol/B2: 3.5515  Sterimol/B3: 4.27705
  Sterimol/B4: 7.10405  Sterimol/L: 17.7891 
 
 Surface and Volume Properties
  Accessible surface: 644.935  Positive charged surface: 413.503  Negative charged surface: 231.432  Volume: 392.875
  Hydrophobic surface: 508.592  Hydrophilic surface: 136.343
 
 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:


MMs01979929
IFLAB-ZINC00702430