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CHEMDIV-ZINC00214142

 MMsINC code: MMs00841326
Type: Tautomer
Formula: C22H20FN3
SMILES:   Fc1ccccc1Cn1c2c(nc1CNc1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H20FN3/c1-16-10-12-18(13-11-16)24-14-22-25-20-8-4-5-9-21(20)26(22)15-17-6-2-3-7-19(17)23/h2-13,24H,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.421 g/mol  logS: -5.63157  SlogP: 5.67702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601408  Sterimol/B1: 3.58978  Sterimol/B2: 3.61832  Sterimol/B3: 5.36951
  Sterimol/B4: 6.66556  Sterimol/L: 16.6294 
 
 Surface and Volume Properties
  Accessible surface: 609.975  Positive charged surface: 346.689  Negative charged surface: 263.286  Volume: 343.75
  Hydrophobic surface: 559.284  Hydrophilic surface: 50.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00841325
CHEMDIV-ZINC00214142