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CHEMSTAR-ZINC04554352

 MMsINC code: MMs01117935
Type: Neutral
Formula: C25H22N2O4
SMILES:   O=C1N(C(=O)C2C1CC(CC2)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C25H22N2O4/c1-14-9-10-18-19(11-14)24(29)27(23(18)28)16-6-4-5-15(12-16)22-13-20(25(30)31)17-7-2-3-8-21(17)26-22/h2-8,12-14,18-19H,9-11H2,1H3,(H,30,31)/t14-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.58125  SlogP: 4.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190726  Sterimol/B1: 1.99403  Sterimol/B2: 4.48839  Sterimol/B3: 5.6905
  Sterimol/B4: 6.64651  Sterimol/L: 18.2597 
 
 Surface and Volume Properties
  Accessible surface: 648.76  Positive charged surface: 378.54  Negative charged surface: 259.464  Volume: 385.25
  Hydrophobic surface: 464.39  Hydrophilic surface: 184.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01117936
CHEMSTAR-ZINC04554352