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ASINEX-ZINC04230441

 MMsINC code: MMs00319493
Type: Neutral
Formula: C24H26F2N5+
SMILES:   Fc1ccc(cc1)C=1CC[NH+](CC=1)C(c1ccc(F)cc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H25F2N5/c25-20-9-5-17(6-10-20)18-13-15-30(16-14-18)23(19-7-11-21(26)12-8-19)24-27-28-29-31(24)22-3-1-2-4-22/h5-13,22-23H,1-4,14-16H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.503 g/mol  logS: -4.5362  SlogP: 3.719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800802  Sterimol/B1: 3.02197  Sterimol/B2: 3.54521  Sterimol/B3: 4.50282
  Sterimol/B4: 8.23767  Sterimol/L: 19.2294 
 
 Surface and Volume Properties
  Accessible surface: 674.224  Positive charged surface: 399.143  Negative charged surface: 241.283  Volume: 403.5
  Hydrophobic surface: 628.037  Hydrophilic surface: 46.187
 
 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


MMs00319494
ASINEX-ZINC04230441