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ASINEX-ZINC04977225

 MMsINC code: MMs00420766
Type: Neutral
Formula: C25H29NO2
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)CC(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H29NO2/c1-16(2)15-23(28)26-25(20-11-9-18(10-12-20)17(3)4)24-21-8-6-5-7-19(21)13-14-22(24)27/h5-14,16-17,25,27H,15H2,1-4H3,(H,26,28)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -7.55877  SlogP: 6.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176612  Sterimol/B1: 2.46422  Sterimol/B2: 4.63186  Sterimol/B3: 5.17302
  Sterimol/B4: 10.8137  Sterimol/L: 16.5273 
 
 Surface and Volume Properties
  Accessible surface: 672.005  Positive charged surface: 423.248  Negative charged surface: 239.756  Volume: 396.5
  Hydrophobic surface: 553.803  Hydrophilic surface: 118.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.