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MAYBRIDGE-ZINC04302721

 MMsINC code: MMs02164715
Type: Neutral
Formula: C21H23FN4
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H23FN4/c22-20-8-6-18(7-9-20)21-19(14-23-24-21)16-26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.441 g/mol  logS: -4.19716  SlogP: 4.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996703  Sterimol/B1: 3.31802  Sterimol/B2: 4.88417  Sterimol/B3: 5.05513
  Sterimol/B4: 5.90087  Sterimol/L: 17.1326 
 
 Surface and Volume Properties
  Accessible surface: 601.961  Positive charged surface: 383.223  Negative charged surface: 218.738  Volume: 345.75
  Hydrophobic surface: 508.17  Hydrophilic surface: 93.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02164716
MAYBRIDGE-ZINC04302721


MMs02164717
MAYBRIDGE-ZINC04302721