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IBS-ZINC02129666

 MMsINC code: MMs01792402
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc(ccc1OC)CCN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O
InChI:   InChI=1/C24H25N3O4/c1-30-21-8-7-15(11-22(21)31-2)9-10-26-14-23(28)27-13-19-17(12-20(27)24(26)29)16-5-3-4-6-18(16)25-19/h3-8,11,20,25H,9-10,12-14H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.19726  SlogP: 2.78964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375542  Sterimol/B1: 2.54099  Sterimol/B2: 4.56693  Sterimol/B3: 5.30369
  Sterimol/B4: 6.05942  Sterimol/L: 21.0597 
 
 Surface and Volume Properties
  Accessible surface: 701.449  Positive charged surface: 499.282  Negative charged surface: 196.467  Volume: 396
  Hydrophobic surface: 580.29  Hydrophilic surface: 121.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.