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ENAMINE-ZINC03295181

 MMsINC code: MMs01355455
Type: Neutral
Formula: C21H20FN4+
SMILES:   Fc1c2CC(C3N(CCCC3)c2ccc1)(C#N)c1[nH+]c2c([nH]1)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)/p+1/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.417 g/mol  logS: -4.72828  SlogP: 3.49765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109058  Sterimol/B1: 3.0769  Sterimol/B2: 5.07995  Sterimol/B3: 6.13313
  Sterimol/B4: 6.20172  Sterimol/L: 16.0185 
 
 Surface and Volume Properties
  Accessible surface: 572.435  Positive charged surface: 350.429  Negative charged surface: 222.006  Volume: 332.625
  Hydrophobic surface: 478.572  Hydrophilic surface: 93.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01355456
ENAMINE-ZINC03295181