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AURORAFEINCHEMIE-ZINC02099320

 MMsINC code: MMs00449828
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCCC
InChI:   InChI=1/C25H27N3O3/c1-3-4-12-27-15-22(29)28-21(25(27)30)14-19-18-10-5-6-11-20(18)26-23(19)24(28)16-8-7-9-17(13-16)31-2/h5-11,13,21,24,26H,3-4,12,14-15H2,1-2H3/t21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.12961  SlogP: 3.75697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660942  Sterimol/B1: 2.71636  Sterimol/B2: 5.02053  Sterimol/B3: 7.86946
  Sterimol/B4: 7.9142  Sterimol/L: 17.4667 
 
 Surface and Volume Properties
  Accessible surface: 696.8  Positive charged surface: 491.858  Negative charged surface: 200.259  Volume: 404.875
  Hydrophobic surface: 598.657  Hydrophilic surface: 98.143
 
 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.