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IBS-ZINC02103690

MMsINC code: MMs01785664

Type: Neutral
Formula: C25H30N2O4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C25H30N2O4/c1-4-30-25(29)23(15-19-16-26-22-8-6-5-7-21(19)22)27-24(28)18-9-11-20(12-10-18)31-14-13-17(2)3/h5-12,16-17,23,26H,4,13-15H2,1-3H3,(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.99546  SlogP: 4.49697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714274  Sterimol/B1: 2.46632  Sterimol/B2: 3.36039  Sterimol/B3: 5.77066
  Sterimol/B4: 10.4102  Sterimol/L: 19.9846 
 
 Surface and Volume Properties
  Accessible surface: 749.907  Positive charged surface: 486.219  Negative charged surface: 260.685  Volume: 427.375
  Hydrophobic surface: 575.754  Hydrophilic surface: 174.153
 
 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.