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PUBCHEM-ZINC03686092

 MMsINC code: MMs03041450
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1cc2c([nH]c(-c3c4c(nccc4)c(OC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C22H22FN3O/c1-27-20-10-8-17(15-6-4-12-25-22(15)20)21-16(5-2-3-11-24)18-13-14(23)7-9-19(18)26-21/h4,6-10,12-13,26H,2-3,5,11,24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -5.13379  SlogP: 4.81217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262259  Sterimol/B1: 2.25534  Sterimol/B2: 4.56515  Sterimol/B3: 7.45414
  Sterimol/B4: 8.53432  Sterimol/L: 16.1243 
 
 Surface and Volume Properties
  Accessible surface: 643.087  Positive charged surface: 447.683  Negative charged surface: 187.874  Volume: 356.875
  Hydrophobic surface: 526.694  Hydrophilic surface: 116.393
 
 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


MMs03041451
PUBCHEM-ZINC03686092