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PUBCHEM-ZINC03679029

 MMsINC code: MMs03040360
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C25H22N2O3/c28-25(29)22-14-20-19-8-4-5-9-21(19)26-24(20)23(27-22)17-10-12-18(13-11-17)30-15-16-6-2-1-3-7-16/h1-13,22-23,26-27H,14-15H2,(H,28,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.227 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: 0.0576004  Sterimol/B1: 3.84476  Sterimol/B2: 4.22283  Sterimol/B3: 5.6333
  Sterimol/B4: 5.7274  Sterimol/L: 18.6551 
 
 Surface and Volume Properties
  Accessible surface: 680.157  Positive charged surface: 405.287  Negative charged surface: 269.366  Volume: 384.5
  Hydrophobic surface: 556.079  Hydrophilic surface: 124.078
 
 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.