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PUBCHEM-ZINC06494252

 MMsINC code: MMs03767126
Type: Neutral
Formula: C18H22F2N4O
SMILES:   Fc1cc(F)ccc1C(O)(C(N1CCC(CC1)=C)C)Cn1ncnc1
InChI:   InChI=1/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.397 g/mol  logS: -2.98976  SlogP: 3.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173276  Sterimol/B1: 3.16473  Sterimol/B2: 3.66127  Sterimol/B3: 4.19327
  Sterimol/B4: 8.08354  Sterimol/L: 13.597 
 
 Surface and Volume Properties
  Accessible surface: 531.482  Positive charged surface: 343.428  Negative charged surface: 188.055  Volume: 322.25
  Hydrophobic surface: 406.223  Hydrophilic surface: 125.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03767127
PUBCHEM-ZINC06494252