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NCID-ZINC04522825

 MMsINC code: MMs02389459
Type: Neutral
Formula: C30H44N2O2
SMILES:   OC(CCCCCCCCC(O)CN1CCCc2c1cccc2)CN1CCCc2c1cccc2
InChI:   InChI=1/C30H44N2O2/c33-27(23-31-21-11-15-25-13-7-9-19-29(25)31)17-5-3-1-2-4-6-18-28(34)24-32-22-12-16-26-14-8-10-20-30(26)32/h7-10,13-14,19-20,27-28,33-34H,1-6,11-12,15-18,21-24H2/t27-,28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.694 g/mol  logS: -6.2682  SlogP: 5.73454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203803  Sterimol/B1: 2.75655  Sterimol/B2: 2.90949  Sterimol/B3: 4.91686
  Sterimol/B4: 6.45702  Sterimol/L: 27.9561 
 
 Surface and Volume Properties
  Accessible surface: 877.523  Positive charged surface: 651.521  Negative charged surface: 226.002  Volume: 501.25
  Hydrophobic surface: 796.825  Hydrophilic surface: 80.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.