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ASINEX-ZINC04910230

 MMsINC code: MMs00403408
Type: Neutral
Formula: C19H27FN6O
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)Cc1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H27FN6O/c1-4-19(2,3)26-17(22-23-24-26)13-25-10-8-16(9-11-25)21-18(27)14-6-5-7-15(20)12-14/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,21,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -2.90397  SlogP: 2.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638213  Sterimol/B1: 2.56709  Sterimol/B2: 4.21951  Sterimol/B3: 4.2727
  Sterimol/B4: 6.83402  Sterimol/L: 18.1421 
 
 Surface and Volume Properties
  Accessible surface: 629.907  Positive charged surface: 372.628  Negative charged surface: 222.894  Volume: 359.125
  Hydrophobic surface: 507.987  Hydrophilic surface: 121.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00403409
ASINEX-ZINC04910230