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PUBCHEM-ZINC05980556

 MMsINC code: MMs03475866
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(CC)c1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C25H22N2O4/c1-2-31-20-10-6-9-19(15-20)22-21(23(28)18-11-13-26-14-12-18)24(29)25(30)27(22)16-17-7-4-3-5-8-17/h3-15,22,28H,2,16H2,1H3/b23-21-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.884 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: 0.178874  Sterimol/B1: 2.38771  Sterimol/B2: 3.49588  Sterimol/B3: 4.62501
  Sterimol/B4: 9.82646  Sterimol/L: 13.5285 
 
 Surface and Volume Properties
  Accessible surface: 613.643  Positive charged surface: 400.419  Negative charged surface: 213.224  Volume: 391.5
  Hydrophobic surface: 450.448  Hydrophilic surface: 163.195
 
 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:


MMs03475864
PUBCHEM-ZINC05980556