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PUBCHEM-ZINC06419767

 MMsINC code: MMs03721231
Type: Neutral
Formula: C22H27FN4O
SMILES:   Fc1ccc(cc1)-c1c(C(=O)N)c(n(CCc2[nH]cnc2)c1CCCCC)C
InChI:   InChI=1/C22H27FN4O/c1-3-4-5-6-19-21(16-7-9-17(23)10-8-16)20(22(24)28)15(2)27(19)12-11-18-13-25-14-26-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H2,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.483 g/mol  logS: -5.65631  SlogP: 4.66636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136009  Sterimol/B1: 2.16938  Sterimol/B2: 3.29498  Sterimol/B3: 5.17275
  Sterimol/B4: 12.6309  Sterimol/L: 17.1013 
 
 Surface and Volume Properties
  Accessible surface: 673.744  Positive charged surface: 470.34  Negative charged surface: 203.404  Volume: 383.625
  Hydrophobic surface: 509.588  Hydrophilic surface: 164.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03721232
PUBCHEM-ZINC06419767