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CHEMBRIDGE-ZINC00455501

 MMsINC code: MMs00620607
Type: Ionized
Formula: C16H24ClN2O+
SMILES:   Clc1cc(ccc1)C[NH+]1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C16H23ClN2O/c1-12(2)18-16(20)14-6-8-19(9-7-14)11-13-4-3-5-15(17)10-13/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.834 g/mol  logS: -3.10208  SlogP: 1.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894346  Sterimol/B1: 2.88191  Sterimol/B2: 3.28838  Sterimol/B3: 5.10413
  Sterimol/B4: 6.35147  Sterimol/L: 16.1202 
 
 Surface and Volume Properties
  Accessible surface: 570.55  Positive charged surface: 371.757  Negative charged surface: 198.793  Volume: 301.5
  Hydrophobic surface: 474.207  Hydrophilic surface: 96.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00620606
CHEMBRIDGE-ZINC00455501