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CHEMBRIDGE-ZINC04199979

 MMsINC code: MMs00766286
Type: Neutral
Formula: C24H24N2O5
SMILES:   O(C)c1ccccc1C(O\N=C(/C)\c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1)=O
InChI:   InChI=1/C24H24N2O5/c1-15(25-31-24(29)20-9-5-6-10-21(20)30-2)16-11-13-17(14-12-16)26-22(27)18-7-3-4-8-19(18)23(26)28/h5-6,9-14,18-19H,3-4,7-8H2,1-2H3/b25-15-/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.76679  SlogP: 3.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257177  Sterimol/B1: 1.969  Sterimol/B2: 3.12322  Sterimol/B3: 3.61647
  Sterimol/B4: 10.7975  Sterimol/L: 19.8208 
 
 Surface and Volume Properties
  Accessible surface: 689.412  Positive charged surface: 452.747  Negative charged surface: 236.665  Volume: 392.125
  Hydrophobic surface: 574.618  Hydrophilic surface: 114.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.