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MAYBRIDGE-ZINC04299614

 MMsINC code: MMs02163408
Type: Neutral
Formula: C22H24ClFN5+
SMILES:   Clc1c(nc(nc1N1CCC[NH+](CC1)Cc1ccc(F)cc1)-c1cccnc1)C
InChI:   InChI=1/C22H23ClFN5/c1-16-20(23)22(27-21(26-16)18-4-2-9-25-14-18)29-11-3-10-28(12-13-29)15-17-5-7-19(24)8-6-17/h2,4-9,14H,3,10-13,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.92 g/mol  logS: -5.2886  SlogP: 3.20112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139511  Sterimol/B1: 3.4016  Sterimol/B2: 4.11859  Sterimol/B3: 5.35253
  Sterimol/B4: 9.01055  Sterimol/L: 16.6015 
 
 Surface and Volume Properties
  Accessible surface: 649.189  Positive charged surface: 418.692  Negative charged surface: 226.339  Volume: 392.25
  Hydrophobic surface: 596.875  Hydrophilic surface: 52.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02163409
MAYBRIDGE-ZINC04299614