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PUBCHEM-ZINC02049026

 MMsINC code: MMs02866009
Type: Neutral
Formula: C21H33N2O2+
SMILES:   OC1CC2CCC3C4CCC(C(=O)C[N+]#N)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H33N2O2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(25)12-23-22)21(16,2)10-8-17(15)20/h13-18,24H,3-12H2,1-2H3/q+1/t13-,14-,15-,16+,17-,18+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.507 g/mol  logS: -6.20769  SlogP: 4.42838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124204  Sterimol/B1: 2.33183  Sterimol/B2: 3.61325  Sterimol/B3: 5.32032
  Sterimol/B4: 6.09213  Sterimol/L: 16.3876 
 
 Surface and Volume Properties
  Accessible surface: 558.142  Positive charged surface: 391.483  Negative charged surface: 166.659  Volume: 350.125
  Hydrophobic surface: 399  Hydrophilic surface: 159.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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: no related molecules available.