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IFLAB-ZINC04272275

 MMsINC code: MMs02033050
Type: Neutral
Formula: C23H29N3O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NC1CCCCC1C
InChI:   InChI=1/C23H29N3O4/c1-16-6-2-4-8-19(16)24-23(29)22(28)18-14-26(20-9-5-3-7-17(18)20)15-21(27)25-10-12-30-13-11-25/h3,5,7,9,14,16,19H,2,4,6,8,10-13,15H2,1H3,(H,24,29)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.07724  SlogP: 2.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771522  Sterimol/B1: 2.31168  Sterimol/B2: 4.96659  Sterimol/B3: 6.37689
  Sterimol/B4: 7.55851  Sterimol/L: 17.2755 
 
 Surface and Volume Properties
  Accessible surface: 700.825  Positive charged surface: 492.292  Negative charged surface: 202.287  Volume: 401.5
  Hydrophobic surface: 582.381  Hydrophilic surface: 118.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.