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IBS-ZINC05253918

 MMsINC code: MMs01935248
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CCCCC)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C25H30N2O4/c1-3-5-8-15-31-20-13-11-18(12-14-20)24(28)27-23(25(29)30-4-2)16-19-17-26-22-10-7-6-9-21(19)22/h6-7,9-14,17,23,26H,3-5,8,15-16H2,1-2H3,(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.99546  SlogP: 4.64107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633638  Sterimol/B1: 2.3788  Sterimol/B2: 5.31802  Sterimol/B3: 6.43441
  Sterimol/B4: 7.30355  Sterimol/L: 21.3549 
 
 Surface and Volume Properties
  Accessible surface: 763.539  Positive charged surface: 503.31  Negative charged surface: 257.444  Volume: 427.125
  Hydrophobic surface: 606.348  Hydrophilic surface: 157.191
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.