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FDA-ZINC00531272

 MMsINC code: MMs01725158
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.893 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: 0.223998  Sterimol/B1: 3.98831  Sterimol/B2: 4.20011  Sterimol/B3: 4.23881
  Sterimol/B4: 5.17499  Sterimol/L: 14.7453 
 
 Surface and Volume Properties
  Accessible surface: 500.893  Positive charged surface: 250.196  Negative charged surface: 150.992  Volume: 293
  Hydrophobic surface: 461.28  Hydrophilic surface: 39.613
 
 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:


MMs01725157
FDA-ZINC00531272