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PUBCHEM-ZINC04742945

 MMsINC code: MMs03164920
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C1N(CC(=O)NC2CCCCC2)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H27N3O2/c1-16-23(20-13-7-8-14-21(20)26-16)24-18-11-5-6-12-19(18)25(30)28(24)15-22(29)27-17-9-3-2-4-10-17/h5-8,11-14,17,24,26H,2-4,9-10,15H2,1H3,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -5.56232  SlogP: 4.56592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212992  Sterimol/B1: 2.41135  Sterimol/B2: 2.51171  Sterimol/B3: 7.62876
  Sterimol/B4: 8.46112  Sterimol/L: 16.4005 
 
 Surface and Volume Properties
  Accessible surface: 650.9  Positive charged surface: 442.209  Negative charged surface: 207.841  Volume: 399.75
  Hydrophobic surface: 566.484  Hydrophilic surface: 84.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.