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PUBCHEM-ZINC01349213

 MMsINC code: MMs02798432
Type: Neutral
Formula: C19H24FN7
SMILES:   Fc1ccccc1Cn1nnc2c1nc(nc2NCC1N(CCC1)CC)C
InChI:   InChI=1/C19H24FN7/c1-3-26-10-6-8-15(26)11-21-18-17-19(23-13(2)22-18)27(25-24-17)12-14-7-4-5-9-16(14)20/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3,(H,21,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.448 g/mol  logS: -3.6584  SlogP: 2.87972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622587  Sterimol/B1: 3.27449  Sterimol/B2: 3.33338  Sterimol/B3: 4.78448
  Sterimol/B4: 6.47239  Sterimol/L: 17.4413 
 
 Surface and Volume Properties
  Accessible surface: 648.018  Positive charged surface: 440.863  Negative charged surface: 207.156  Volume: 352.625
  Hydrophobic surface: 525.563  Hydrophilic surface: 122.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02798433
PUBCHEM-ZINC01349213