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PUBCHEM-ZINC03740716

 MMsINC code: MMs03066472
Type: Neutral
Formula: C22H26F2N2O
SMILES:   Fc1cc(F)cc2c1[nH]c(-c1ccc(OCCCC)cc1)c2CCCCN
InChI:   InChI=1/C22H26F2N2O/c1-2-3-12-27-17-9-7-15(8-10-17)21-18(6-4-5-11-25)19-13-16(23)14-20(24)22(19)26-21/h7-10,13-14,26H,2-6,11-12,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.459 g/mol  logS: -5.88443  SlogP: 5.57337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506701  Sterimol/B1: 2.78515  Sterimol/B2: 4.60568  Sterimol/B3: 6.29533
  Sterimol/B4: 7.54467  Sterimol/L: 19.6493 
 
 Surface and Volume Properties
  Accessible surface: 689.958  Positive charged surface: 454.855  Negative charged surface: 230.425  Volume: 365.25
  Hydrophobic surface: 571.209  Hydrophilic surface: 118.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03066473
PUBCHEM-ZINC03740716