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PUBCHEM-ZINC02089852

 MMsINC code: MMs02871776
Type: Neutral
Formula: C28H26N2O
SMILES:   O=C(NC1CCCc2c1cccc2)c1cc(nc2c1cccc2)-c1ccc(cc1C)C
InChI:   InChI=1/C28H26N2O/c1-18-14-15-21(19(2)16-18)27-17-24(23-11-5-6-12-26(23)29-27)28(31)30-25-13-7-9-20-8-3-4-10-22(20)25/h3-6,8,10-12,14-17,25H,7,9,13H2,1-2H3,(H,30,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.529 g/mol  logS: -8.13133  SlogP: 6.42151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100654  Sterimol/B1: 2.23353  Sterimol/B2: 4.0263  Sterimol/B3: 4.96334
  Sterimol/B4: 11.5279  Sterimol/L: 16.6165 
 
 Surface and Volume Properties
  Accessible surface: 703.448  Positive charged surface: 414.757  Negative charged surface: 279.692  Volume: 412.5
  Hydrophobic surface: 671.188  Hydrophilic surface: 32.26
 
 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.