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ENAMINE-ZINC03327177

 MMsINC code: MMs01374095
Type: Ionized
Formula: C18H28NO+
SMILES:   OC(C[NH+]1CC2(CC(CC1C2)(C)C)C)c1ccccc1
InChI:   InChI=1/C18H27NO/c1-17(2)9-15-10-18(3,12-17)13-19(15)11-16(20)14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/p+1/t15-,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.428 g/mol  logS: -3.4427  SlogP: 2.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144056  Sterimol/B1: 2.42301  Sterimol/B2: 3.54437  Sterimol/B3: 4.19165
  Sterimol/B4: 7.20038  Sterimol/L: 14.3502 
 
 Surface and Volume Properties
  Accessible surface: 529.58  Positive charged surface: 380.278  Negative charged surface: 149.302  Volume: 303.125
  Hydrophobic surface: 445.12  Hydrophilic surface: 84.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01374094
ENAMINE-ZINC03327177