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PUBCHEM-ZINC05320176

 MMsINC code: MMs03239475
Type: Ionized
Formula: C20H31N2O+
SMILES:   OC1(C2CCCC1CCC2[NH+]1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C20H30N2O/c1-20(23)16-6-5-9-18(20)19(11-10-16)22-14-12-21(13-15-22)17-7-3-2-4-8-17/h2-4,7-8,16,18-19,23H,5-6,9-15H2,1H3/p+1/t16-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.481 g/mol  logS: -3.23194  SlogP: 1.7212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114897  Sterimol/B1: 2.32657  Sterimol/B2: 3.16161  Sterimol/B3: 4.97095
  Sterimol/B4: 6.22417  Sterimol/L: 16.3194 
 
 Surface and Volume Properties
  Accessible surface: 563.8  Positive charged surface: 427.899  Negative charged surface: 135.901  Volume: 339.125
  Hydrophobic surface: 495.834  Hydrophilic surface: 67.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03239474
PUBCHEM-ZINC05320176