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CHEMDIV-ZINC06795563

 MMsINC code: MMs01025142
Type: Neutral
Formula: C27H28N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCc1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C27H28N2O2/c1-19-8-11-22(12-9-19)18-29-25-16-20(2)10-13-23(25)24(26(29)27(30)31)17-28-15-14-21-6-4-3-5-7-21/h3-13,16,28H,14-15,17-18H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.97672  SlogP: 5.86971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511387  Sterimol/B1: 2.14588  Sterimol/B2: 2.75291  Sterimol/B3: 5.75649
  Sterimol/B4: 9.63813  Sterimol/L: 20.4145 
 
 Surface and Volume Properties
  Accessible surface: 740.317  Positive charged surface: 449.677  Negative charged surface: 285.508  Volume: 424.75
  Hydrophobic surface: 641.912  Hydrophilic surface: 98.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.