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ASINEX-ZINC04968365

 MMsINC code: MMs00417311
Type: Neutral
Formula: C21H24F2N5+
SMILES:   Fc1ccccc1C([NH+]1CCCCCC1)c1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H23F2N5/c22-17-11-9-16(10-12-17)15-28-21(24-25-26-28)20(18-7-3-4-8-19(18)23)27-13-5-1-2-6-14-27/h3-4,7-12,20H,1-2,5-6,13-15H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.454 g/mol  logS: -3.99003  SlogP: 2.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319121  Sterimol/B1: 2.97432  Sterimol/B2: 5.03073  Sterimol/B3: 5.15056
  Sterimol/B4: 9.09772  Sterimol/L: 12.8022 
 
 Surface and Volume Properties
  Accessible surface: 592.04  Positive charged surface: 346.029  Negative charged surface: 212.844  Volume: 367
  Hydrophobic surface: 545.439  Hydrophilic surface: 46.601
 
 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


MMs00417312
ASINEX-ZINC04968365