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BACHEM-ZINC04899669

 MMsINC code: MMs00485177
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C(=O)C(N)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C26H25N3O2/c1-31-25(30)24(27)17-23-18-29(19-28-23)26(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,24H,17,27H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.47429  SlogP: 4.07757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270243  Sterimol/B1: 4.15867  Sterimol/B2: 5.56141  Sterimol/B3: 5.96504
  Sterimol/B4: 6.83594  Sterimol/L: 15.9634 
 
 Surface and Volume Properties
  Accessible surface: 686.544  Positive charged surface: 460.39  Negative charged surface: 226.154  Volume: 406.375
  Hydrophobic surface: 592.052  Hydrophilic surface: 94.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.