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AURORAFEINCHEMIE-ZINC03999950

 MMsINC code: MMs00460326
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(CCC)c1cc(ccc1)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C23H26N2O2/c1-4-14-27-18-9-7-8-17(15-18)12-13-23-22(2,3)19-10-5-6-11-20(19)25(23)16-21(26)24-23/h5-13,15H,4,14,16H2,1-3H3,(H,24,26)/b13-12+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -5.13015  SlogP: 4.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972885  Sterimol/B1: 4.24066  Sterimol/B2: 5.00928  Sterimol/B3: 5.25734
  Sterimol/B4: 5.47541  Sterimol/L: 17.6409 
 
 Surface and Volume Properties
  Accessible surface: 642.622  Positive charged surface: 403.544  Negative charged surface: 239.079  Volume: 367.375
  Hydrophobic surface: 505.492  Hydrophilic surface: 137.13
 
 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.