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PUBCHEM-ZINC06043614

 MMsINC code: MMs03510065
Type: Neutral
Formula: C22H21F2N3O
SMILES:   Fc1cc(F)cc2c1[nH]c(-c1c3c(nccc3)ccc1OC)c2CCCCN
InChI:   InChI=1/C22H21F2N3O/c1-28-19-8-7-18-15(6-4-10-26-18)20(19)22-14(5-2-3-9-25)16-11-13(23)12-17(24)21(16)27-22/h4,6-8,10-12,27H,2-3,5,9,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.426 g/mol  logS: -5.42877  SlogP: 4.95127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381794  Sterimol/B1: 2.13162  Sterimol/B2: 4.33484  Sterimol/B3: 7.84518
  Sterimol/B4: 9.28694  Sterimol/L: 12.7096 
 
 Surface and Volume Properties
  Accessible surface: 630.034  Positive charged surface: 420.23  Negative charged surface: 203.042  Volume: 357.75
  Hydrophobic surface: 521.391  Hydrophilic surface: 108.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03510066
PUBCHEM-ZINC06043614