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AURORAFEINCHEMIE-ZINC04000031

 MMsINC code: MMs00460388
Type: Neutral
Formula: C23H24N2O2
SMILES:   O(CC=C)c1ccccc1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C23H24N2O2/c1-4-15-27-20-12-8-5-9-17(20)13-14-23-22(2,3)18-10-6-7-11-19(18)25(23)16-21(26)24-23/h4-14H,1,15-16H2,2-3H3,(H,24,26)/b14-13+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.0974  SlogP: 3.8885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207578  Sterimol/B1: 4.09422  Sterimol/B2: 4.25993  Sterimol/B3: 6.80239
  Sterimol/B4: 7.50624  Sterimol/L: 14.0891 
 
 Surface and Volume Properties
  Accessible surface: 631.549  Positive charged surface: 364.666  Negative charged surface: 266.883  Volume: 362.375
  Hydrophobic surface: 460.263  Hydrophilic surface: 171.286
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.