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PUBCHEM-ZINC05807954

 MMsINC code: MMs03394065
Type: Neutral
Formula: C23H36N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)C1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C23H36N2O2/c1-22(2)18-9-10-23(3,15-18)21(22)27-17-20(26)16-24-11-13-25(14-12-24)19-7-5-4-6-8-19/h4-8,18,20-21,26H,9-17H2,1-3H3/t18-,20-,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.553 g/mol  logS: -3.4753  SlogP: 3.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557375  Sterimol/B1: 2.69495  Sterimol/B2: 2.79141  Sterimol/B3: 5.065
  Sterimol/B4: 6.49098  Sterimol/L: 19.5166 
 
 Surface and Volume Properties
  Accessible surface: 667.172  Positive charged surface: 491.689  Negative charged surface: 175.483  Volume: 396.75
  Hydrophobic surface: 577.544  Hydrophilic surface: 89.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03394066
PUBCHEM-ZINC05807954