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AURORAFEINCHEMIE-ZINC04086215

 MMsINC code: MMs00468199
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCCCOC(C)C)cccc3
InChI:   InChI=1/C25H27N3O3/c1-15(2)31-13-7-12-26-24(29)21-14-19-16-8-5-6-11-20(16)27-22(19)23-17-9-3-4-10-18(17)25(30)28(21)23/h3-6,8-11,15,21,23,27H,7,12-14H2,1-2H3,(H,26,29)/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.11341  SlogP: 3.66457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303713  Sterimol/B1: 2.48712  Sterimol/B2: 4.2406  Sterimol/B3: 6.6292
  Sterimol/B4: 7.25895  Sterimol/L: 20.0308 
 
 Surface and Volume Properties
  Accessible surface: 726.422  Positive charged surface: 472.019  Negative charged surface: 248.814  Volume: 410.375
  Hydrophobic surface: 601.173  Hydrophilic surface: 125.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.