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PUBCHEM-ZINC03740732

 MMsINC code: MMs03066484
Type: Neutral
Formula: C22H26F2N2O2
SMILES:   Fc1cc(F)cc2c1[nH]c(-c1cc(OCC)c(OCC)cc1)c2CCCCN
InChI:   InChI=1/C22H26F2N2O2/c1-3-27-19-9-8-14(11-20(19)28-4-2)21-16(7-5-6-10-25)17-12-15(23)13-18(24)22(17)26-21/h8-9,11-13,26H,3-7,10,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.458 g/mol  logS: -5.54503  SlogP: 5.19187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195006  Sterimol/B1: 2.63604  Sterimol/B2: 5.95626  Sterimol/B3: 6.50462
  Sterimol/B4: 7.59055  Sterimol/L: 16.7698 
 
 Surface and Volume Properties
  Accessible surface: 698.084  Positive charged surface: 474.09  Negative charged surface: 219.625  Volume: 375.125
  Hydrophobic surface: 552.755  Hydrophilic surface: 145.329
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066485
PUBCHEM-ZINC03740732