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CHEMBRIDGE-ZINC02846814

 MMsINC code: MMs00726235
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CCCC)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C23H26N2O4/c1-3-4-13-29-18-11-9-16(10-12-18)22(26)25-21(23(27)28-2)14-17-15-24-20-8-6-5-7-19(17)20/h5-12,15,21,24H,3-4,13-14H2,1-2H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.15303  SlogP: 3.86087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670007  Sterimol/B1: 3.05906  Sterimol/B2: 5.51772  Sterimol/B3: 5.84262
  Sterimol/B4: 7.45374  Sterimol/L: 19.4933 
 
 Surface and Volume Properties
  Accessible surface: 719.762  Positive charged surface: 475.853  Negative charged surface: 240.528  Volume: 389
  Hydrophobic surface: 590.182  Hydrophilic surface: 129.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.