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CHEMSTAR-ZINC04017857

 MMsINC code: MMs01088336
Type: Neutral
Formula: C24H34N4O4
SMILES:   OC(CNC(=O)NCCCCCCNC(=O)NCC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H34N4O4/c29-21(19-11-5-3-6-12-19)17-27-23(31)25-15-9-1-2-10-16-26-24(32)28-18-22(30)20-13-7-4-8-14-20/h3-8,11-14,21-22,29-30H,1-2,9-10,15-18H2,(H2,25,27,31)(H2,26,28,32)/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.56 g/mol  logS: -3.55592  SlogP: 2.8034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012378  Sterimol/B1: 2.76233  Sterimol/B2: 3.51401  Sterimol/B3: 4.08297
  Sterimol/B4: 4.2167  Sterimol/L: 30.736 
 
 Surface and Volume Properties
  Accessible surface: 854.82  Positive charged surface: 575.881  Negative charged surface: 278.939  Volume: 444.625
  Hydrophobic surface: 635.436  Hydrophilic surface: 219.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.