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AURORAFEINCHEMIE-ZINC05477764

 MMsINC code: MMs00475632
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C27H26N2O2/c1-26(2)23-10-6-7-11-24(23)29-18-25(30)28-27(26,29)17-16-20-12-14-22(15-13-20)31-19-21-8-4-3-5-9-21/h3-17H,18-19H2,1-2H3,(H,28,30)/b17-16+/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.36907  SlogP: 5.1691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770073  Sterimol/B1: 3.25649  Sterimol/B2: 3.82685  Sterimol/B3: 5.59177
  Sterimol/B4: 7.06802  Sterimol/L: 19.2798 
 
 Surface and Volume Properties
  Accessible surface: 708.689  Positive charged surface: 408.496  Negative charged surface: 300.193  Volume: 411.5
  Hydrophobic surface: 590.151  Hydrophilic surface: 118.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.