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PUBCHEM-ZINC05444187

 MMsINC code: MMs03270692
Type: Neutral
Formula: C19H20FN5O
SMILES:   Fc1ccc(cc1)CC(C(=O)Nc1ccc(cc1)C(C)C)c1[nH]nnn1
InChI:   InChI=1/C19H20FN5O/c1-12(2)14-5-9-16(10-6-14)21-19(26)17(18-22-24-25-23-18)11-13-3-7-15(20)8-4-13/h3-10,12,17H,11H2,1-2H3,(H,21,26)(H,22,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.401 g/mol  logS: -4.70201  SlogP: 3.42717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410913  Sterimol/B1: 2.17671  Sterimol/B2: 3.5146  Sterimol/B3: 4.70674
  Sterimol/B4: 5.96966  Sterimol/L: 18.9856 
 
 Surface and Volume Properties
  Accessible surface: 609.461  Positive charged surface: 327.529  Negative charged surface: 252.029  Volume: 332.125
  Hydrophobic surface: 473.318  Hydrophilic surface: 136.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03270693
PUBCHEM-ZINC05444187