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PEAKDALE-ZINC01738742

 MMsINC code: MMs02614492
Type: Neutral
Formula: C18H23FN4O
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCN2CCOCC2)c1)C
InChI:   InChI=1/C18H23FN4O/c1-14-21-17(15-3-5-16(19)6-4-15)13-18(22-14)20-7-2-8-23-9-11-24-12-10-23/h3-6,13H,2,7-12H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3878 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: 0.0226565  Sterimol/B1: 2.22417  Sterimol/B2: 2.8279  Sterimol/B3: 3.43448
  Sterimol/B4: 9.89474  Sterimol/L: 17.8312 
 
 Surface and Volume Properties
  Accessible surface: 622.453  Positive charged surface: 441.928  Negative charged surface: 174.933  Volume: 324
  Hydrophobic surface: 540.24  Hydrophilic surface: 82.213
 
 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


MMs02614493
PEAKDALE-ZINC01738742