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COMGENEX-ZINC06838575

 MMsINC code: MMs01216554
Type: Neutral
Formula: C22H24FN4+
SMILES:   Fc1cc(ccc1)-c1nc(C)c(Cc2ccccc2)c(n1)N1CC[NH2+]CC1
InChI:   InChI=1/C22H23FN4/c1-16-20(14-17-6-3-2-4-7-17)22(27-12-10-24-11-13-27)26-21(25-16)18-8-5-9-19(23)15-18/h2-9,15,24H,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -5.51476  SlogP: 2.56529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164815  Sterimol/B1: 2.32091  Sterimol/B2: 2.41402  Sterimol/B3: 6.31424
  Sterimol/B4: 9.1512  Sterimol/L: 15.5096 
 
 Surface and Volume Properties
  Accessible surface: 626.672  Positive charged surface: 419.411  Negative charged surface: 201.645  Volume: 367.375
  Hydrophobic surface: 542.215  Hydrophilic surface: 84.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01216555
COMGENEX-ZINC06838575