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AURORAFEINCHEMIE-ZINC02125829

 MMsINC code: MMs00450998
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1ccc(OC)cc1\C=C\C12NC(=O)CN1c1c(cc(cc1)CC)C2(C)C
InChI:   InChI=1/C24H28N2O3/c1-6-16-7-9-20-19(13-16)23(2,3)24(25-22(27)15-26(20)24)12-11-17-14-18(28-4)8-10-21(17)29-5/h7-14H,6,15H2,1-5H3,(H,25,27)/b12-11+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.64069  SlogP: 3.90327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26538  Sterimol/B1: 2.21679  Sterimol/B2: 2.94468  Sterimol/B3: 7.16558
  Sterimol/B4: 10.0571  Sterimol/L: 15.0819 
 
 Surface and Volume Properties
  Accessible surface: 669.278  Positive charged surface: 475.674  Negative charged surface: 193.604  Volume: 392.875
  Hydrophobic surface: 524.962  Hydrophilic surface: 144.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.