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PUBCHEM-ZINC05957710

 MMsINC code: MMs03460436
Type: Neutral
Formula: C18H19ClFN3
SMILES:   Clc1cc2nc3c(cc(F)cc3)c(NCCCN(C)C)c2cc1
InChI:   InChI=1/C18H19ClFN3/c1-23(2)9-3-8-21-18-14-6-4-12(19)10-17(14)22-16-7-5-13(20)11-15(16)18/h4-7,10-11H,3,8-9H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.822 g/mol  logS: -4.74549  SlogP: 4.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511736  Sterimol/B1: 2.36877  Sterimol/B2: 4.01966  Sterimol/B3: 5.91942
  Sterimol/B4: 7.22596  Sterimol/L: 14.8826 
 
 Surface and Volume Properties
  Accessible surface: 582.322  Positive charged surface: 357.262  Negative charged surface: 215.438  Volume: 312.25
  Hydrophobic surface: 534.565  Hydrophilic surface: 47.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03460437
PUBCHEM-ZINC05957710