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PUBCHEM-ZINC05892513

 MMsINC code: MMs03432390
Type: Neutral
Formula: C19H21FN4
SMILES:   Fc1cc2[nH]c(nc2cc1N1CCN(CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H21FN4/c1-13-3-5-14(6-4-13)19-21-16-11-15(20)18(12-17(16)22-19)24-9-7-23(2)8-10-24/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.403 g/mol  logS: -5.23328  SlogP: 3.42922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295344  Sterimol/B1: 3.04581  Sterimol/B2: 3.57529  Sterimol/B3: 3.6107
  Sterimol/B4: 6.46072  Sterimol/L: 19.1693 
 
 Surface and Volume Properties
  Accessible surface: 597.022  Positive charged surface: 416.493  Negative charged surface: 180.529  Volume: 321.625
  Hydrophobic surface: 547.354  Hydrophilic surface: 49.668
 
 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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Ions/Tautomers related molecules


MMs03432391
PUBCHEM-ZINC05892513