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PUBCHEM-ZINC03608412

 MMsINC code: MMs03020934
Type: Ionized
Formula: C21H36NO+
SMILES:   O(CC[NH+](C)C)C1(CCCCC1C(C)C)c1ccccc1CC
InChI:   InChI=1/C21H35NO/c1-6-18-11-7-8-13-20(18)21(23-16-15-22(4)5)14-10-9-12-19(21)17(2)3/h7-8,11,13,17,19H,6,9-10,12,14-16H2,1-5H3/p+1/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.525 g/mol  logS: -5.06707  SlogP: 3.76307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351325  Sterimol/B1: 2.39558  Sterimol/B2: 2.61502  Sterimol/B3: 6.27042
  Sterimol/B4: 8.91583  Sterimol/L: 12.6613 
 
 Surface and Volume Properties
  Accessible surface: 560.125  Positive charged surface: 442.237  Negative charged surface: 117.888  Volume: 370.375
  Hydrophobic surface: 468.785  Hydrophilic surface: 91.34
 
 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:


MMs03020933
PUBCHEM-ZINC03608412