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NCID-ZINC05700632

 MMsINC code: MMs02486771
Type: Neutral
Formula: C37H34N2O
SMILES:   O=C(C(N1CCc2c(C1)cccc2)C(N1CCc2c(C1)cccc2)c1ccccc1)c1c2c(ccc
1)cccc2
InChI:   InChI=1/C37H34N2O/c40-37(34-20-10-18-29-13-8-9-19-33(29)34)36(39-24-22-28-12-5-7-17-32(28)26-39)35(30-14-2-1-3-15-30)38-23-21-27-11-4-6-16-31(27)25-38/h1-20,35-36H,21-26H2/t35-,36+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.692 g/mol  logS: -9.03489  SlogP: 7.87724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179124  Sterimol/B1: 2.17833  Sterimol/B2: 2.80927  Sterimol/B3: 6.65695
  Sterimol/B4: 11.2813  Sterimol/L: 18.0336 
 
 Surface and Volume Properties
  Accessible surface: 750.208  Positive charged surface: 460.844  Negative charged surface: 284.792  Volume: 532.625
  Hydrophobic surface: 732.698  Hydrophilic surface: 17.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02486772
NCID-ZINC05700632