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CHEMBRIDGE-ZINC04178890

 MMsINC code: MMs00764819
Type: Ionized
Formula: C20H20ClFN3O+
SMILES:   Clc1cc(C[NH+]2CCN(CC2)c2ccc(F)cc2)c(O)c2ncccc12
InChI:   InChI=1/C20H19ClFN3O/c21-18-12-14(20(26)19-17(18)2-1-7-23-19)13-24-8-10-25(11-9-24)16-5-3-15(22)4-6-16/h1-7,12,26H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.851 g/mol  logS: -4.35839  SlogP: 2.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803301  Sterimol/B1: 3.27304  Sterimol/B2: 3.65809  Sterimol/B3: 4.57552
  Sterimol/B4: 6.53207  Sterimol/L: 18.3426 
 
 Surface and Volume Properties
  Accessible surface: 603.62  Positive charged surface: 376.256  Negative charged surface: 221.829  Volume: 344.125
  Hydrophobic surface: 542.736  Hydrophilic surface: 60.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00764818
CHEMBRIDGE-ZINC04178890