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IBS-ZINC02327084

 MMsINC code: MMs01833325
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C1CC(CC(Nc2n[nH]c(C)c2-c2ccccc2)=C1)c1ccc(cc1)C
InChI:   InChI=1/C23H23N3O/c1-15-8-10-17(11-9-15)19-12-20(14-21(27)13-19)24-23-22(16(2)25-26-23)18-6-4-3-5-7-18/h3-11,14,19H,12-13H2,1-2H3,(H2,24,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=90.5136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -5.66166  SlogP: 5.13604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063581  Sterimol/B1: 3.50205  Sterimol/B2: 3.66372  Sterimol/B3: 3.88815
  Sterimol/B4: 8.54598  Sterimol/L: 18.3265 
 
 Surface and Volume Properties
  Accessible surface: 649.162  Positive charged surface: 388.567  Negative charged surface: 260.595  Volume: 362.875
  Hydrophobic surface: 539.204  Hydrophilic surface: 109.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.