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ASINEX-ZINC04848250

 MMsINC code: MMs00378638
Type: Neutral
Formula: C24H30N4O3
SMILES:   O=C(N(CC(=O)NC1CCCC1)c1ccccc1CC)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C24H30N4O3/c1-2-18-9-3-6-12-20(18)28(17-23(30)26-19-10-4-5-11-19)24(31)15-14-22(29)27-21-13-7-8-16-25-21/h3,6-9,12-13,16,19H,2,4-5,10-11,14-15,17H2,1H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.09855  SlogP: 3.45467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08409  Sterimol/B1: 2.53304  Sterimol/B2: 3.5929  Sterimol/B3: 7.21143
  Sterimol/B4: 7.74262  Sterimol/L: 21.0106 
 
 Surface and Volume Properties
  Accessible surface: 743.856  Positive charged surface: 515.815  Negative charged surface: 228.041  Volume: 421.125
  Hydrophobic surface: 612.979  Hydrophilic surface: 130.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.