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CHEMBRIDGE-ZINC04247824

 MMsINC code: MMs00766541
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc(cc1C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H30N2O2/c1-19-7-10-25(20(2)15-19)27-13-11-26(12-14-27)17-23(28)18-29-24-9-8-21-5-3-4-6-22(21)16-24/h3-10,15-16,23,28H,11-14,17-18H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.51347  SlogP: 4.01854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275713  Sterimol/B1: 2.85437  Sterimol/B2: 3.68456  Sterimol/B3: 3.79966
  Sterimol/B4: 5.82806  Sterimol/L: 23.7668 
 
 Surface and Volume Properties
  Accessible surface: 720.573  Positive charged surface: 480.94  Negative charged surface: 229.619  Volume: 404.25
  Hydrophobic surface: 661.34  Hydrophilic surface: 59.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00766542
CHEMBRIDGE-ZINC04247824