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CHEMBRIDGE-ZINC02811257

 MMsINC code: MMs00717162
Type: Tautomer
Formula: C21H22F3N3
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2c3c([nH]c2C)cccc3)ccc1
InChI:   InChI=1/C21H22F3N3/c1-15-19(18-7-2-3-8-20(18)25-15)14-26-9-11-27(12-10-26)17-6-4-5-16(13-17)21(22,23)24/h2-8,13,25H,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.422 g/mol  logS: -4.78676  SlogP: 5.39522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120541  Sterimol/B1: 2.30006  Sterimol/B2: 3.35383  Sterimol/B3: 5.23315
  Sterimol/B4: 7.59635  Sterimol/L: 16.7686 
 
 Surface and Volume Properties
  Accessible surface: 613.974  Positive charged surface: 341.854  Negative charged surface: 267.401  Volume: 345.375
  Hydrophobic surface: 468.051  Hydrophilic surface: 145.923
 
 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:


MMs00717161
CHEMBRIDGE-ZINC02811257