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FDA-ZINC00004759

 MMsINC code: MMs01724977
Type: Tautomer
Formula: C17H26ClN
SMILES:   Clc1ccc(cc1)C1(CCC1)C(N(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/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.855 g/mol  logS: -4.42823  SlogP: 4.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.635818  Sterimol/B1: 2.06992  Sterimol/B2: 4.31918  Sterimol/B3: 5.41622
  Sterimol/B4: 7.90598  Sterimol/L: 12.3189 
 
 Surface and Volume Properties
  Accessible surface: 501.207  Positive charged surface: 257.508  Negative charged surface: 151.926  Volume: 294.5
  Hydrophobic surface: 463.328  Hydrophilic surface: 37.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01724976
FDA-ZINC00004759