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ASINEX-ZINC04847668

 MMsINC code: MMs00377716
Type: Neutral
Formula: C21H24F2N5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCC(CC1)C)c1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H23F2N5/c1-15-10-12-27(13-11-15)20(17-4-8-19(23)9-5-17)21-24-25-26-28(21)14-16-2-6-18(22)7-3-16/h2-9,15,20H,10-14H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.454 g/mol  logS: -4.30348  SlogP: 2.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292129  Sterimol/B1: 4.26285  Sterimol/B2: 4.8578  Sterimol/B3: 6.0427
  Sterimol/B4: 8.64817  Sterimol/L: 12.9709 
 
 Surface and Volume Properties
  Accessible surface: 611.886  Positive charged surface: 352.867  Negative charged surface: 225.734  Volume: 367.75
  Hydrophobic surface: 543.951  Hydrophilic surface: 67.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00377717
ASINEX-ZINC04847668