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PUBCHEM-ZINC03679034

 MMsINC code: MMs03040365
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(Cc1ccccc1)c1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C25H22N2O3/c28-25(29)21-14-19-17-10-4-6-12-20(17)26-24(19)23(27-21)18-11-5-7-13-22(18)30-15-16-8-2-1-3-9-16/h1-13,21,23,26-27H,14-15H2,(H,28,29)/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.33409  SlogP: 4.79707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197539  Sterimol/B1: 2.30717  Sterimol/B2: 4.76798  Sterimol/B3: 6.63943
  Sterimol/B4: 8.44073  Sterimol/L: 17.3202 
 
 Surface and Volume Properties
  Accessible surface: 676.906  Positive charged surface: 390.262  Negative charged surface: 281.805  Volume: 384.875
  Hydrophobic surface: 544.403  Hydrophilic surface: 132.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.