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AURORAFEINCHEMIE-ZINC02157375

 MMsINC code: MMs00451882
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCCO
InChI:   InChI=1/C24H25N3O4/c1-31-16-7-4-6-15(12-16)23-22-18(17-8-2-3-9-19(17)25-22)13-20-24(30)26(10-5-11-28)14-21(29)27(20)23/h2-4,6-9,12,20,23,25,28H,5,10-11,13-14H2,1H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.08464  SlogP: 2.33927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133062  Sterimol/B1: 2.12484  Sterimol/B2: 2.16848  Sterimol/B3: 6.69516
  Sterimol/B4: 10.4932  Sterimol/L: 17.9141 
 
 Surface and Volume Properties
  Accessible surface: 676.617  Positive charged surface: 449.324  Negative charged surface: 221.239  Volume: 393.875
  Hydrophobic surface: 535.313  Hydrophilic surface: 141.304
 
 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.