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AURORAFEINCHEMIE-ZINC02108901

 MMsINC code: MMs00450305
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(CC)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCO
InChI:   InChI=1/C24H25N3O4/c1-2-31-20-10-6-4-8-16(20)23-22-17(15-7-3-5-9-18(15)25-22)13-19-24(30)26(11-12-28)14-21(29)27(19)23/h3-10,19,23,25,28H,2,11-14H2,1H3/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.21008  SlogP: 2.33927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18688  Sterimol/B1: 2.31436  Sterimol/B2: 2.62407  Sterimol/B3: 7.30912
  Sterimol/B4: 9.71225  Sterimol/L: 15.4588 
 
 Surface and Volume Properties
  Accessible surface: 674.765  Positive charged surface: 475.449  Negative charged surface: 193.935  Volume: 395.625
  Hydrophobic surface: 550.755  Hydrophilic surface: 124.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.