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IFLAB-ZINC04315271

 MMsINC code: MMs02039344
Type: Tautomer
Formula: C19H20FN3
SMILES:   Fc1ccc(cc1)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20FN3/c20-16-7-5-14(6-8-16)13-23-11-9-15(10-12-23)19-21-17-3-1-2-4-18(17)22-19/h1-8,15H,9-13H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.388 g/mol  logS: -4.05914  SlogP: 4.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676755  Sterimol/B1: 2.89269  Sterimol/B2: 3.38906  Sterimol/B3: 4.0744
  Sterimol/B4: 6.08753  Sterimol/L: 17.3121 
 
 Surface and Volume Properties
  Accessible surface: 569.521  Positive charged surface: 353.448  Negative charged surface: 216.073  Volume: 305.5
  Hydrophobic surface: 523.922  Hydrophilic surface: 45.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02039343
IFLAB-ZINC04315271