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IBS-ZINC02196327

 MMsINC code: MMs01798940
Type: Neutral
Formula: C23H24N2O3
SMILES:   O1CCOc2c1cc(\N=C\1/c3cc(cc4c3N(C/1=O)C(CC4C)(C)C)C)cc2
InChI:   InChI=1/C23H24N2O3/c1-13-9-16-14(2)12-23(3,4)25-21(16)17(10-13)20(22(25)26)24-15-5-6-18-19(11-15)28-8-7-27-18/h5-6,9-11,14H,7-8,12H2,1-4H3/b24-20-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -6.13216  SlogP: 4.51942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527045  Sterimol/B1: 2.22618  Sterimol/B2: 3.21024  Sterimol/B3: 3.56426
  Sterimol/B4: 9.69655  Sterimol/L: 17.0798 
 
 Surface and Volume Properties
  Accessible surface: 629.737  Positive charged surface: 440.903  Negative charged surface: 188.834  Volume: 365
  Hydrophobic surface: 530.071  Hydrophilic surface: 99.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.