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FDA-ZINC00531272

 MMsINC code: MMs01725157
Type: Neutral
Formula: C17H27ClN+
SMILES:   Clc1ccc(cc1)C1(CCC1)C([NH+](C)C)CC(C)C
InChI:   InChI=1/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.863 g/mol  logS: -4.40384  SlogP: 3.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268196  Sterimol/B1: 2.91132  Sterimol/B2: 3.08705  Sterimol/B3: 5.97889
  Sterimol/B4: 7.09661  Sterimol/L: 14.9493 
 
 Surface and Volume Properties
  Accessible surface: 526.6  Positive charged surface: 273.679  Negative charged surface: 146.668  Volume: 312
  Hydrophobic surface: 456.567  Hydrophilic surface: 70.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01725158
FDA-ZINC00531272