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AURORAFEINCHEMIE-ZINC02112113

 MMsINC code: MMs00450443
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccc(cc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C(CC)C
InChI:   InChI=1/C25H27N3O3/c1-4-15(2)27-14-22(29)28-21(25(27)30)13-19-18-7-5-6-8-20(18)26-23(19)24(28)16-9-11-17(31-3)12-10-16/h5-12,15,21,24,26H,4,13-14H2,1-3H3/t15-,21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.9416  SlogP: 3.75537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169968  Sterimol/B1: 2.79355  Sterimol/B2: 5.72245  Sterimol/B3: 6.81332
  Sterimol/B4: 7.5074  Sterimol/L: 15.6323 
 
 Surface and Volume Properties
  Accessible surface: 677.165  Positive charged surface: 438.372  Negative charged surface: 233.424  Volume: 405
  Hydrophobic surface: 547.754  Hydrophilic surface: 129.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.