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PUBCHEM-ZINC06825533

 MMsINC code: MMs03869782
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)c1cc(n(CC=C)c1C)C
InChI:   InChI=1/C26H28N2O3/c1-5-12-28-17(3)14-20(18(28)4)24(29)15-31-26(30)25-19-8-6-7-9-22(19)27-23-11-10-16(2)13-21(23)25/h5-9,14,16H,1,10-13,15H2,2-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -5.51867  SlogP: 5.26998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843388  Sterimol/B1: 2.33112  Sterimol/B2: 6.37141  Sterimol/B3: 6.69464
  Sterimol/B4: 6.92546  Sterimol/L: 17.7638 
 
 Surface and Volume Properties
  Accessible surface: 735.829  Positive charged surface: 455.171  Negative charged surface: 275.271  Volume: 419.375
  Hydrophobic surface: 578.868  Hydrophilic surface: 156.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.