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FDA-ZINC00020242

 MMsINC code: MMs01725030
Type: Ionized
Formula: C19H28NO+
SMILES:   Oc1cc2c(CC3[NH+](CCC2(C)C3C)CC=C(C)C)cc1
InChI:   InChI=1/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/t14-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.439 g/mol  logS: -3.41629  SlogP: 2.46547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207291  Sterimol/B1: 2.17693  Sterimol/B2: 3.83199  Sterimol/B3: 4.38816
  Sterimol/B4: 8.49604  Sterimol/L: 14.3652 
 
 Surface and Volume Properties
  Accessible surface: 533.608  Positive charged surface: 381.091  Negative charged surface: 152.517  Volume: 312.875
  Hydrophobic surface: 435.974  Hydrophilic surface: 97.634
 
 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:


MMs01725029
FDA-ZINC00020242