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PUBCHEM-ZINC02019731

 MMsINC code: MMs02855345
Type: Ionized
Formula: C20H34NO+
SMILES:   O(CC[NH+](C)C)C1(CCCCC1CC)c1ccccc1CC
InChI:   InChI=1/C20H33NO/c1-5-17-11-7-8-13-19(17)20(22-16-15-21(3)4)14-10-9-12-18(20)6-2/h7-8,11,13,18H,5-6,9-10,12,14-16H2,1-4H3/p+1/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.498 g/mol  logS: -4.55185  SlogP: 3.51707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446834  Sterimol/B1: 2.38219  Sterimol/B2: 3.65542  Sterimol/B3: 7.22238
  Sterimol/B4: 7.98093  Sterimol/L: 12.607 
 
 Surface and Volume Properties
  Accessible surface: 555.028  Positive charged surface: 438.297  Negative charged surface: 116.731  Volume: 351.75
  Hydrophobic surface: 474.237  Hydrophilic surface: 80.791
 
 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:


MMs02855344
PUBCHEM-ZINC02019731