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PUBCHEM-ZINC01068295

 MMsINC code: MMs02763608
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C)c1ccc(cc1)C(NC(=O)c1cc(nc2c1ccc(C)c2C)-c1ccncc1)C
InChI:   InChI=1/C26H25N3O2/c1-16-5-10-22-23(26(30)28-18(3)19-6-8-21(31-4)9-7-19)15-24(29-25(22)17(16)2)20-11-13-27-14-12-20/h5-15,18H,1-4H3,(H,28,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.03647  SlogP: 5.50874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436515  Sterimol/B1: 2.55349  Sterimol/B2: 3.02115  Sterimol/B3: 4.80685
  Sterimol/B4: 9.97555  Sterimol/L: 18.4423 
 
 Surface and Volume Properties
  Accessible surface: 703.824  Positive charged surface: 454.67  Negative charged surface: 239.465  Volume: 410.25
  Hydrophobic surface: 616.925  Hydrophilic surface: 86.899
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.