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PUBCHEM-ZINC05453689

 MMsINC code: MMs03273624
Type: Neutral
Formula: C27H38N2O2
SMILES:   O(C(CN1CCN(CC1)CC(C(=O)c1ccccc1)C)c1ccccc1)CCC(C)C
InChI:   InChI=1/C27H38N2O2/c1-22(2)14-19-31-26(24-10-6-4-7-11-24)21-29-17-15-28(16-18-29)20-23(3)27(30)25-12-8-5-9-13-25/h4-13,22-23,26H,14-21H2,1-3H3/t23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -5.18806  SlogP: 5.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680284  Sterimol/B1: 3.88612  Sterimol/B2: 4.01073  Sterimol/B3: 4.80756
  Sterimol/B4: 8.85051  Sterimol/L: 19.9915 
 
 Surface and Volume Properties
  Accessible surface: 794.413  Positive charged surface: 547.242  Negative charged surface: 247.171  Volume: 457.25
  Hydrophobic surface: 704.246  Hydrophilic surface: 90.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03273625
PUBCHEM-ZINC05453689