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PEAKDALE-ZINC01738968

 MMsINC code: MMs02614547
Type: Neutral
Formula: C18H23FN4O
SMILES:   Fc1ccccc1-c1nc(nc(NCCCN2CCOCC2)c1)C
InChI:   InChI=1/C18H23FN4O/c1-14-21-17(15-5-2-3-6-16(15)19)13-18(22-14)20-7-4-8-23-9-11-24-12-10-23/h2-3,5-6,13H,4,7-12H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.407 g/mol  logS: -3.46905  SlogP: 2.72532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229184  Sterimol/B1: 2.22254  Sterimol/B2: 2.77055  Sterimol/B3: 3.48487
  Sterimol/B4: 9.7002  Sterimol/L: 17.8079 
 
 Surface and Volume Properties
  Accessible surface: 615.277  Positive charged surface: 450.126  Negative charged surface: 160.284  Volume: 323.875
  Hydrophobic surface: 534.146  Hydrophilic surface: 81.131
 
 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


MMs02614548
PEAKDALE-ZINC01738968