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MAYBRIDGE-ZINC04302774

 MMsINC code: MMs02164752
Type: Neutral
Formula: C21H22F3N5O
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)Cc1c[nH]nc1-c1ccc(OC)cc1
InChI:   InChI=1/C21H22F3N5O/c1-30-18-5-2-15(3-6-18)20-16(12-26-27-20)14-28-8-10-29(11-9-28)19-7-4-17(13-25-19)21(22,23)24/h2-7,12-13H,8-11,14H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.435 g/mol  logS: -4.11819  SlogP: 4.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116339  Sterimol/B1: 2.56395  Sterimol/B2: 3.76505  Sterimol/B3: 4.88613
  Sterimol/B4: 10.6087  Sterimol/L: 16.039 
 
 Surface and Volume Properties
  Accessible surface: 656.97  Positive charged surface: 426.163  Negative charged surface: 230.807  Volume: 373.375
  Hydrophobic surface: 432.291  Hydrophilic surface: 224.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02164753
MAYBRIDGE-ZINC04302774