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CHEMDIV-ZINC07003650

 MMsINC code: MMs01070173
Type: Neutral
Formula: C21H24FN5O
SMILES:   Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCCN2CCCC2)C)C)ccc1
InChI:   InChI=1/C21H24FN5O/c1-14-12-18(21(28)23-8-11-26-9-3-4-10-26)19-15(2)25-27(20(19)24-14)17-7-5-6-16(22)13-17/h5-7,12-13H,3-4,8-11H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.455 g/mol  logS: -4.88255  SlogP: 3.00204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311543  Sterimol/B1: 1.969  Sterimol/B2: 3.11657  Sterimol/B3: 3.87272
  Sterimol/B4: 9.1089  Sterimol/L: 20.6392 
 
 Surface and Volume Properties
  Accessible surface: 672.933  Positive charged surface: 450.344  Negative charged surface: 216.936  Volume: 368.375
  Hydrophobic surface: 625.222  Hydrophilic surface: 47.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01070174
CHEMDIV-ZINC07003650