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PUBCHEM-ZINC01088700

 MMsINC code: MMs02767349
Type: Neutral
Formula: C26H24N2O2
SMILES:   O(C)c1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C26H24N2O2/c1-17-7-9-19(10-8-17)26(29)28-16-15-22-21-5-3-4-6-23(21)27-24(22)25(28)18-11-13-20(30-2)14-12-18/h3-14,25,27H,15-16H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.11181  SlogP: 5.36829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273403  Sterimol/B1: 3.039  Sterimol/B2: 3.52283  Sterimol/B3: 6.89908
  Sterimol/B4: 10.4984  Sterimol/L: 16.0681 
 
 Surface and Volume Properties
  Accessible surface: 653.897  Positive charged surface: 410.83  Negative charged surface: 237.657  Volume: 394.125
  Hydrophobic surface: 598.245  Hydrophilic surface: 55.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.