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PUBCHEM-ZINC02768487

 MMsINC code: MMs02920840
Type: Neutral
Formula: C19H19FN4O
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1\C=C(/C(=O)NC1CCCCC1)\C#N
InChI:   InChI=1/C19H19FN4O/c20-16-8-6-13(7-9-16)18-15(12-22-24-18)10-14(11-21)19(25)23-17-4-2-1-3-5-17/h6-10,12,17H,1-5H2,(H,22,24)(H,23,25)/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.386 g/mol  logS: -5.02113  SlogP: 3.57168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115036  Sterimol/B1: 3.46684  Sterimol/B2: 4.42617  Sterimol/B3: 5.21528
  Sterimol/B4: 6.53129  Sterimol/L: 16.7088 
 
 Surface and Volume Properties
  Accessible surface: 592.244  Positive charged surface: 366.36  Negative charged surface: 225.883  Volume: 321.5
  Hydrophobic surface: 446.371  Hydrophilic surface: 145.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.