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PUBCHEM-ZINC01118982

 MMsINC code: MMs02773737
Type: Neutral
Formula: C28H28N2O2
SMILES:   O=C(N1CC(CC1)c1ccccc1)c1ccc(cc1)C(=O)N1CC(CC1)c1ccccc1
InChI:   InChI=1/C28H28N2O2/c31-27(29-17-15-25(19-29)21-7-3-1-4-8-21)23-11-13-24(14-12-23)28(32)30-18-16-26(20-30)22-9-5-2-6-10-22/h1-14,25-26H,15-20H2/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -5.57424  SlogP: 4.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326937  Sterimol/B1: 2.097  Sterimol/B2: 3.4958  Sterimol/B3: 4.33952
  Sterimol/B4: 7.9056  Sterimol/L: 22.9898 
 
 Surface and Volume Properties
  Accessible surface: 732.605  Positive charged surface: 454.894  Negative charged surface: 277.712  Volume: 427.5
  Hydrophobic surface: 659.759  Hydrophilic surface: 72.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.