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PUBCHEM-ZINC05767840

 MMsINC code: MMs03380434
Type: Neutral
Formula: C28H40N2O2
SMILES:   OC(CN1CCC(CC1)C)c1ccc(cc1)-c1ccc(cc1)C(O)CN1CCC(CC1)C
InChI:   InChI=1/C28H40N2O2/c1-21-11-15-29(16-12-21)19-27(31)25-7-3-23(4-8-25)24-5-9-26(10-6-24)28(32)20-30-17-13-22(2)14-18-30/h3-10,21-22,27-28,31-32H,11-20H2,1-2H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.64 g/mol  logS: -5.68782  SlogP: 5.0752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302812  Sterimol/B1: 3.13499  Sterimol/B2: 3.71653  Sterimol/B3: 4.29192
  Sterimol/B4: 5.25681  Sterimol/L: 26.2008 
 
 Surface and Volume Properties
  Accessible surface: 799.613  Positive charged surface: 570.259  Negative charged surface: 216.881  Volume: 466.625
  Hydrophobic surface: 682.393  Hydrophilic surface: 117.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03380435
PUBCHEM-ZINC05767840