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PUBCHEM-ZINC02019730

 MMsINC code: MMs02855343
Type: Ionized
Formula: C20H34NO+
SMILES:   O(CC[NH+](C)C)C1(CCCCC1C)c1ccccc1C(C)C
InChI:   InChI=1/C20H33NO/c1-16(2)18-11-6-7-12-19(18)20(22-15-14-21(4)5)13-9-8-10-17(20)3/h6-7,11-12,16-17H,8-10,13-15H2,1-5H3/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.498 g/mol  logS: -4.55185  SlogP: 3.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374316  Sterimol/B1: 3.04276  Sterimol/B2: 3.18216  Sterimol/B3: 5.96258
  Sterimol/B4: 7.63499  Sterimol/L: 13.0595 
 
 Surface and Volume Properties
  Accessible surface: 545.987  Positive charged surface: 428.195  Negative charged surface: 117.792  Volume: 351.5
  Hydrophobic surface: 461.047  Hydrophilic surface: 84.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02855342
PUBCHEM-ZINC02019730