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IFLAB-ZINC04272196

 MMsINC code: MMs02033032
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C(C(=O)Nc1cc(cc(c1)C)C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C24H25N3O3/c1-16-11-17(2)13-18(12-16)25-24(30)23(29)20-14-27(21-8-4-3-7-19(20)21)15-22(28)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.43693  SlogP: 3.96834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359309  Sterimol/B1: 2.52972  Sterimol/B2: 4.18143  Sterimol/B3: 5.45372
  Sterimol/B4: 7.92358  Sterimol/L: 18.8427 
 
 Surface and Volume Properties
  Accessible surface: 709.369  Positive charged surface: 455.57  Negative charged surface: 248.9  Volume: 397.5
  Hydrophobic surface: 605.822  Hydrophilic surface: 103.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.