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PUBCHEM-ZINC06294925

 MMsINC code: MMs03663572
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCc2ccccc2)C(=O)C\1=O)c1ccncc1
InChI:   InChI=1/C25H22N2O4/c1-31-20-9-5-8-19(16-20)23(28)21-22(18-10-13-26-14-11-18)27(25(30)24(21)29)15-12-17-6-3-2-4-7-17/h2-11,13-14,16,22,28H,12,15H2,1H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.48421  SlogP: 3.85007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0576298  Sterimol/B1: 2.85027  Sterimol/B2: 4.92964  Sterimol/B3: 4.95694
  Sterimol/B4: 5.9909  Sterimol/L: 20.0572 
 
 Surface and Volume Properties
  Accessible surface: 668.736  Positive charged surface: 427.255  Negative charged surface: 241.481  Volume: 394.375
  Hydrophobic surface: 558.861  Hydrophilic surface: 109.875
 
 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:


MMs03663568
PUBCHEM-ZINC06294925