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PUBCHEM-ZINC03679127

 MMsINC code: MMs03040429
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C(CC)(C)C
InChI:   InChI=1/C24H28N2O3/c1-5-24(2,3)14-10-11-20(29-4)17(12-14)22-21-16(13-19(26-22)23(27)28)15-8-6-7-9-18(15)25-21/h6-12,19,22,25-26H,5,13H2,1-4H3,(H,27,28)/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.10099  SlogP: 4.64787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325402  Sterimol/B1: 2.1639  Sterimol/B2: 4.91006  Sterimol/B3: 5.58486
  Sterimol/B4: 10.2726  Sterimol/L: 13.6452 
 
 Surface and Volume Properties
  Accessible surface: 647.316  Positive charged surface: 425.164  Negative charged surface: 218.335  Volume: 387.5
  Hydrophobic surface: 466.998  Hydrophilic surface: 180.318
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.