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ENAMINE-ZINC03295181

 MMsINC code: MMs01355456
Type: Tautomer
Formula: C21H19FN4
SMILES:   Fc1c2CC(C3N(CCCC3)c2ccc1)(C#N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H19FN4/c22-15-6-5-9-18-14(15)12-21(13-23,19-10-3-4-11-26(18)19)20-24-16-7-1-2-8-17(16)25-20/h1-2,5-9,19H,3-4,10-12H2,(H,24,25)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.409 g/mol  logS: -4.75267  SlogP: 4.07855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982568  Sterimol/B1: 2.99363  Sterimol/B2: 4.90982  Sterimol/B3: 6.01185
  Sterimol/B4: 6.1979  Sterimol/L: 15.8968 
 
 Surface and Volume Properties
  Accessible surface: 562.824  Positive charged surface: 319.749  Negative charged surface: 243.075  Volume: 326.875
  Hydrophobic surface: 479.272  Hydrophilic surface: 83.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01355455
ENAMINE-ZINC03295181