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AURORAFEINCHEMIE-ZINC02112045

 MMsINC code: MMs00450437
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CC)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCC
InChI:   InChI=1/C25H27N3O3/c1-3-13-27-15-22(29)28-20(25(27)30)14-18-16-9-5-7-11-19(16)26-23(18)24(28)17-10-6-8-12-21(17)31-4-2/h5-12,20,24,26H,3-4,13-15H2,1-2H3/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.9416  SlogP: 3.75697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155995  Sterimol/B1: 2.42783  Sterimol/B2: 4.05699  Sterimol/B3: 5.09466
  Sterimol/B4: 9.61227  Sterimol/L: 16.8901 
 
 Surface and Volume Properties
  Accessible surface: 673.711  Positive charged surface: 445.746  Negative charged surface: 223.832  Volume: 408.875
  Hydrophobic surface: 559.931  Hydrophilic surface: 113.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.