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PUBCHEM-ZINC03678581

 MMsINC code: MMs03040098
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(C)c1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O)C(CC)(C)C
InChI:   InChI=1/C25H30N2O3/c1-6-25(2,3)15-11-12-21(29-4)18(13-15)23-22-17(14-20(27-23)24(28)30-5)16-9-7-8-10-19(16)26-22/h7-13,20,23,26-27H,6,14H2,1-5H3/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -6.51332  SlogP: 4.73627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.443603  Sterimol/B1: 3.99823  Sterimol/B2: 4.16746  Sterimol/B3: 7.09478
  Sterimol/B4: 9.16654  Sterimol/L: 13.5341 
 
 Surface and Volume Properties
  Accessible surface: 685.409  Positive charged surface: 484.542  Negative charged surface: 198.266  Volume: 408.375
  Hydrophobic surface: 558.089  Hydrophilic surface: 127.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03040099
PUBCHEM-ZINC03678581