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CHEMBRIDGE-ZINC00447287

 MMsINC code: MMs00617702
Type: Ionized
Formula: C18H19ClFN2O+
SMILES:   Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1cc(F)ccc1
InChI:   InChI=1/C18H18ClFN2O/c19-16-5-2-4-15(12-16)18(23)22-9-7-21(8-10-22)13-14-3-1-6-17(20)11-14/h1-6,11-12H,7-10,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.814 g/mol  logS: -4.24453  SlogP: 2.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719553  Sterimol/B1: 2.72809  Sterimol/B2: 3.57382  Sterimol/B3: 3.64386
  Sterimol/B4: 5.93341  Sterimol/L: 17.3794 
 
 Surface and Volume Properties
  Accessible surface: 574.752  Positive charged surface: 326.357  Negative charged surface: 248.395  Volume: 313.25
  Hydrophobic surface: 522.885  Hydrophilic surface: 51.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00617701
CHEMBRIDGE-ZINC00447287