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PUBCHEM-ZINC04019139

 MMsINC code: MMs03087420
Type: Ionized
Formula: C22H36NO2+
SMILES:   O(CC(O)C[NH+]1CCc2c(C1)cccc2)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H35NO2/c1-16(2)21-9-8-17(3)12-22(21)25-15-20(24)14-23-11-10-18-6-4-5-7-19(18)13-23/h4-7,16-17,20-22,24H,8-15H2,1-3H3/p+1/t17-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.535 g/mol  logS: -4.57448  SlogP: 2.73227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954198  Sterimol/B1: 2.11862  Sterimol/B2: 2.64282  Sterimol/B3: 5.2496
  Sterimol/B4: 8.25248  Sterimol/L: 17.0071 
 
 Surface and Volume Properties
  Accessible surface: 642.326  Positive charged surface: 488.499  Negative charged surface: 153.827  Volume: 383.125
  Hydrophobic surface: 561.079  Hydrophilic surface: 81.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03087419
PUBCHEM-ZINC04019139