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IFLAB-ZINC03007709

 MMsINC code: MMs02004536
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H25N3O4/c1-17(18-7-3-2-4-8-18)25-24(30)23(29)20-15-27(21-10-6-5-9-19(20)21)16-22(28)26-11-13-31-14-12-26/h2-10,15,17H,11-14,16H2,1H3,(H,25,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.49944  SlogP: 2.9221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618277  Sterimol/B1: 2.00192  Sterimol/B2: 4.029  Sterimol/B3: 6.10453
  Sterimol/B4: 8.67227  Sterimol/L: 18.6546 
 
 Surface and Volume Properties
  Accessible surface: 717.701  Positive charged surface: 454.401  Negative charged surface: 257.638  Volume: 403.125
  Hydrophobic surface: 590.545  Hydrophilic surface: 127.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.