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ENAMINE-ZINC06875946

 MMsINC code: MMs01708047
Type: Tautomer
Formula: C26H30N2O3
SMILES:   O(C)c1c(cccc1OC)CN(C(C(=O)Nc1cc(ccc1C)C)c1ccccc1)C
InChI:   InChI=1/C26H30N2O3/c1-18-14-15-19(2)22(16-18)27-26(29)24(20-10-7-6-8-11-20)28(3)17-21-12-9-13-23(30-4)25(21)31-5/h6-16,24H,17H2,1-5H3,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.75581  SlogP: 5.49434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120935  Sterimol/B1: 2.10641  Sterimol/B2: 2.56199  Sterimol/B3: 6.21761
  Sterimol/B4: 10.4135  Sterimol/L: 17.7385 
 
 Surface and Volume Properties
  Accessible surface: 708.172  Positive charged surface: 494.523  Negative charged surface: 213.649  Volume: 427
  Hydrophobic surface: 675.856  Hydrophilic surface: 32.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs01708046
ENAMINE-ZINC06875946